Table 5 Comparison of SSUB database46 and alternative sources for experimental formation energies

From: The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

Composition

SSUB

ΔHf (eV/atom) alternative

OQMD

LiNbO3

−5.660

−2.774 a

−2.739

Eu2O3

−3.437

−3.423 b

−2.574

SiB6

−0.173

−0.181 c

0.455

EuF3

−4.104

−4.195 d

−3.483

MnSe

−0.889

−0.922 e

−0.363

InN

−0.500

−0.148 f

−0.021

AlB2

−0.521

−0.055 g

−0.044

PtZr

−1.561

−0.99 d

−1.086

Ba2Pb

−1.012

−0.694 h

−0.540

PuCl3

−2.614

−2.486 i

−2.176

PrO2

−3.280

−3.316 j

−2.846

CaAl2

−0.759

−0.346 k

−0.335

BaSiO3

−3.354

−3.330 l

−2.945

CeN

−1.715

−1.763 m

−1.326

  1. Abbreviations: OQMD, Open Quantum Materials Database; SSUB, SGTE Solid SUBstance.
  2. Comparison made for outlying compounds that show a large disagreement between SSUB data and OQMD-predicted formation energies (using fit-partial chemical potentials).
  3. Differences between SSUB and alternative-source formation energies ranging from 0.008 eV/atom (SiB6) to 2.885 eV/atom (LiNbO3).
  4. aReference 53.
  5. bReference 54.
  6. cReference 55.
  7. dReference 56.
  8. eReference 57.
  9. fReference 58.
  10. gReference 59.
  11. hReference 60.
  12. iReference 61.
  13. jReference 62.
  14. kReference 63.
  15. lReference 64.
  16. mReference 65.