Table 2 Structural, electronic, and magnetic properties of selected iron-based compounds.

Fe

Experiment

2.87^a

23.64

0.0^b

2.22^c

FM^b

Im\(\overline{3}\)m

LDA (+U)

2.75 (2.83)

20.71 (22.55)

0.00 (0.00)

1.95 (2.73)

FM (FM)

PBE, (+U)

2.83 (2.84)

22.58 (22.96)

0.00 (0.00)

2.19 (2.09)

FM (FM)

PBEsol (+U)

2.78 (2.85)

21.59 (23.22)

0.00 (0.00)

2.12 (2.71)

FM (FM)

Fe₂P

Experiment

5.87^d

3.46^d

119.34

0.0^e

1.91^f (Fe(II))

FM^f

P\(\overline{6}\)2m

LDA +U)

5.56 (5.88)

3.42 (3.32)

91.31 (99.37)

0.00 (0.00)

1.11 (2.26)

FM (FM)

PBE (+U)

5.81 (5.91)

3.41 (3.38)

99.55 (102.43)

0.00 (0.00)

2.25 (2.09)

FM (FM)

PBEsol (+U)

5.70 (5.90)

3.40 (3.36)

95.70 (101.25)

0.00 (0.00)

2.03 (2.23)

FM (FM)

Fe₃Ge

Experiment

5.17^g

4.22^g

112.79

0.0^g

2.00^g

FM^g

P6₃/mmc

LDA (+U)

4.95 (5.18)

4.03 (4.17)

85.69 (96.80)

0.00 (0.00)

1.25 (2.75)

FM (FM)

PBE (+U)

5.14 (5.17)

4.20 (4.21)

95.83 (97.50)

0.00 (0.00)

2.18 (2.37)

FM (FM)

PBEsol (+U)

5.15 (5.17)

4.22 (4.28)

96.85 (98.97)

0.00 (0.00)

2.17 (2.66)

FM (FM)

BaFeO₃

Experiment

3.97^h

62.57

1.8ⁱ

3.50ⁱ

FMⁱ

Pm\(\overline{3}\)m

LDA (+U)

3.86 (3.90)

57.31 (59.09)

0.00 (0.00)

2.64 (3.56)

FM (FM)

PBE (+U)

3.97 (3.98)

62.47 (63.24)

0.00 (0.00)

3.02 (3.37)

FM (FM)

PBEsol (+U)

3.90 (3.91)

59.39 (59.75)

0.00 (0.00)

2.88 (3.45)

FM (FM)

SrFeO₃

Experiment

3.85^j

57.06

1.8^k

3.10^m

FM^o

Pm\(\overline{3}\)m

LDA (+U)

3.74 (3.78)

52.24 (53.93)

0.00 (0.00)

2.51 (3.49)

FM (FM)

PBE (+U)

3.84 (3.85)

56.70 (57.21)

0.00 (0.00)

2.87 (3.15)

FM (FM)

PBEsol (+U)

3.77 (3.79)

53.45 (54.64)

0.00 (0.00)

2.71 (3.36)

FM (FM)

FeO

Experiment

4.31^q,s

80.06

1^p-2.4^r

3.32^q

AFM^q

Fm\(\overline{3}\)m

LDA (+U)

4.15 (4.20)

71.28 (73.31)

0.00 (2.85)

3.30 (0.12)

AFM (AFM)

PBE (+U)

4.24 (4.27)

76.43 (77.74)

0.00 (0.00)

3.40 (3.51)

AFM (AFM)

PBEsol (+U)

4.15 (4.22)

70.25 (75.24)

0.00 (0.00)

3.29 (3.55)

AFM (AFM)

α − Fe₂O₃

Experiment

5.03^t

13.75^t

301.82

2.1^u

4.9^u

AFM^v

R\(\overline{3}\)c

LDA (+U)

4.62 (4.95)

13.31 (13.60)

246.03 (289.03)

0.00 (1.74)

1.11 (4.00)

AFM (AFM)

PBE, (+U)

5.00 (5.05)

13.86 (13.91)

300.59 (306.85)

0.53 (1.15)

3.55 (3.85)

AFM (AFM)

PBEsol (+U)

4.91 (5.00)

13.66 (13.73)

285.18 (297.22)

0.30 (1.49)

3.36 (3.95)

AFM (AFM)

AlFeB₂

Experiment

2.92^w

11.03^w

2.87^w

92.23^w

0.0^x

1.21^w,y,z

FM^w,y,z

Cmmm

LDA (+U)

2.90 (2.87)

11.13 (10.84)

2.64 (2.85)

85.17 (88.53)

0.0 (0.0)

0.0 (1.64)

FM (FM)

PBE (+U)

2.92 (2.92)

11.01 (11.01)

2.86 (2.86)

91.91 (91.91)

0.0 (0.0)

1.40 (1.52)

FM (FM)

PBEsol (+U)

2.92 (2.92)

11.01 (11.01)

2.86 (2.86)

91.91 (91.91)

0.0 (0.0)

1.37 (1.57)

FM (FM)

Fe₅PB₂

Experiment

5.49^l

10.35^l

311.67

0.0

1.73 ^l

FM^l

I4/mcm

LDA (+U)

5.45 (5.45)

10.31 (10.31)

306.45 (306.45)

0.0 (0.0)

1.43 (2.21)

FM (FM)

PBE (+U)

5.44 (5.51)

10.34 (10.39)

305.79 (315.32)

0.0 (0.0)

1.79 (1.99)

FM (FM)

PBEsol (+U)

5.35 (5.48)

10.18 (10.26)

292.08 (308.12)

0.0 (0.0)

1.55 (2.11)

FM (FM)

Fe₅SiB₂

Experiment

5.55^l

10.34^l

318.45

0.0

1.83^l

FM^l

I4/mcm

LDA (+U)

5.45 (5.45)

10.31 (10.31)

306.45 (306.45)

0.00 (0.0)

1.48 (2.11)

FM (FM)

PBE (+U)

5.50 (5.54)

10.33 (10.42)

312.25 (320.29)

0.00 (0.0)

1.84 (1.98)

FM (FM)

PBEsol (+U)

5.43 (5.51)

10.12 (10.27)

298.58 (312.42)

0.0 (0.0)

1.61 (2.04)

FM (FM)