Final Magnetic Moment0.003 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.228 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.109 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density4.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeS + FeS2 + BaS |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinI4 [79] |
HallI 4 |
Point Group4 |
Crystal Systemtetragonal |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.000 | 296.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.001 | 296.9 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 0.006 | 284.1 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.009 | 155.9 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 0.009 | 284.1 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.013 | 296.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.014 | 59.4 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.016 | 59.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.017 | 233.8 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.023 | 118.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.028 | 178.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.033 | 272.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.035 | 296.9 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.035 | 272.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.036 | 296.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.039 | 39.0 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.041 | 296.9 |
SiC (mp-8062) | <1 0 0> | <1 0 1> | 0.048 | 284.1 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.049 | 296.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.051 | 350.7 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.052 | 272.8 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.059 | 116.9 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.063 | 330.6 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.065 | 311.7 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 0.065 | 142.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.066 | 296.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.067 | 55.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.071 | 194.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 0.071 | 213.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.084 | 55.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 0.086 | 284.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.087 | 350.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.087 | 55.1 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 0.088 | 330.6 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 0.093 | 284.1 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.096 | 296.9 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.099 | 233.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 0.102 | 165.3 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 0.105 | 142.0 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.106 | 296.9 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.110 | 165.3 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.110 | 55.1 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.111 | 350.7 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 1> | 0.114 | 284.1 |
Au (mp-81) | <1 1 1> | <1 1 0> | 0.117 | 330.6 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.117 | 233.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.118 | 155.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.121 | 194.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.121 | 77.9 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.132 | 59.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
152 | 17 | 17 | 0 | 0 | 0 |
17 | 57 | 31 | -8 | 0 | 0 |
17 | 31 | 57 | 8 | 0 | 0 |
0 | -8 | 8 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | 0 |
0 | 0 | 0 | 0 | 0 | 14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.9 | -1.3 | -1.3 | 0 | 0 | 0 |
-1.3 | 32.8 | -20.9 | 21.6 | 0 | 0 |
-1.3 | -20.9 | 32.8 | -21.6 | 0 | 0 |
0 | 21.6 | -21.6 | 66.3 | 0 | 0 |
0 | 0 | 0 | 0 | 70.1 | 0 |
0 | 0 | 0 | 0 | 0 | 70.1 |
Shear Modulus GV23 GPa |
Bulk Modulus KV44 GPa |
Shear Modulus GR15 GPa |
Bulk Modulus KR40 GPa |
Shear Modulus GVRH19 GPa |
Bulk Modulus KVRH42 GPa |
Elastic Anisotropy2.85 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na3AlAs2 (mp-8543) | 0.7135 | 0.000 | 3 |
Na3AlP2 (mp-5122) | 0.6982 | 0.000 | 3 |
Ba(FeS2)2 (mp-27660) | 0.6824 | 0.095 | 3 |
Ba5(FeS2)9 (mp-583509) | 0.6519 | 0.072 | 3 |
Ba(FeSe2)2 (mp-1077893) | 0.6945 | 0.123 | 3 |
AgWS4N (mp-1025333) | 0.6587 | 0.850 | 4 |
CuMoS4N (mp-1078111) | 0.5825 | 1.016 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Fe_pv S |
Final Energy/Atom-5.9071 eV |
Corrected Energy-44.0037 eV
-44.0037 eV = -41.3499 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)