Table 1 Atomic net charge (Mulliken’s population of electrons) and contribution of each orbital to atomic charge in Pnm21-type arsenic crystal.

From: Natural arsenic with a unique order structure: potential for new quantum materials

 

s

p

d

total

As1

1.86

2.87

0.26

4.99

As1′

1.86

2.87

0.26

4.99

As2

1.84

2.90

0.24

4.97

As2′

1.83

2.89

0.25

4.97

As3

1.84

2.87

0.31

5.02

As3′

1.84

2.87

0.31

5.02

As4

1.84

2.87

0.31

5.02

As4′

1.84

2.87

0.30

5.01

average

1.84

2.88

0.28

5.00

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