Final Magnetic Moment0.097 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-1.638 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.288 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. |
Density2.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSc2S3 + S |
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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 1> | 302.9 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 297.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 355.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 355.6 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 160.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 323.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 73.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 216.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 147.0 |
SiC (mp-11714) | <1 0 1> | <1 0 1> | 129.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 320.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 110.2 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 259.7 |
GaTe (mp-542812) | <1 0 1> | <0 0 1> | 294.0 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 161.7 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 1> | 216.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 147.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 161.7 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 183.7 |
Cu (mp-30) | <1 0 0> | <1 0 1> | 129.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 346.2 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 294.0 |
Au (mp-81) | <1 1 0> | <1 0 1> | 173.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 216.4 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 251.5 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 182.9 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 195.8 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 294.0 |
C (mp-48) | <0 0 1> | <1 1 1> | 146.8 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 323.3 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 160.0 |
C (mp-48) | <1 0 0> | <1 0 0> | 251.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 1> | 302.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 73.5 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 205.8 |
Ga2O3 (mp-886) | <1 1 1> | <1 0 0> | 251.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 294.0 |
BN (mp-984) | <1 0 1> | <1 0 0> | 182.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 216.4 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 161.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 330.7 |
WSe2 (mp-1821) | <1 1 0> | <1 1 0> | 258.6 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 182.9 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 355.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 110.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 251.5 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 297.2 |
CaCO3 (mp-3953) | <1 0 0> | <1 1 0> | 258.6 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 182.9 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 297.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
96 | 43 | 43 | 0 | 0 | 0 |
43 | 76 | 77 | 0 | 0 | 0 |
43 | 77 | 76 | 0 | 0 | 0 |
0 | 0 | 0 | 62 | 0 | 0 |
0 | 0 | 0 | 0 | -7 | 0 |
0 | 0 | 0 | 0 | 0 | -7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14 | -3.9 | -3.9 | 0 | 0 | 0 |
-3.9 | -1651.6 | 1660.3 | 0 | 0 | 0 |
-3.9 | 1660.3 | -1651.6 | 0 | 0 | 0 |
0 | 0 | 0 | 16.2 | 0 | 0 |
0 | 0 | 0 | 0 | -150.2 | 0 |
0 | 0 | 0 | 0 | 0 | -150.2 |
Shear Modulus GV15 GPa |
Bulk Modulus KV64 GPa |
Shear Modulus GR-1 GPa |
Bulk Modulus KR64 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH64 GPa |
Elastic Anisotropy-110.49 |
Poisson's Ratio0.44 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2MoF6 (mp-556065) | 0.2034 | 0.000 | 3 |
TiNbO4 (mp-756350) | 0.2050 | 0.042 | 3 |
TaTiO4 (mp-760439) | 0.1985 | 0.005 | 3 |
Sr2CaI6 (mp-756131) | 0.1807 | 0.028 | 3 |
CoReO4 (mp-554512) | 0.1737 | 0.175 | 3 |
Ta2CrNO5 (mp-782717) | 0.3560 | 0.064 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.3383 | 0.007 | 4 |
Ta2CrNO5 (mp-849938) | 0.3772 | 0.067 | 4 |
Ta2CrNO5 (mp-849666) | 0.3567 | 0.073 | 4 |
Ta2CrNO5 (mp-849504) | 0.3481 | 0.061 | 4 |
SnBr2 (mp-978985) | 0.0934 | 0.007 | 2 |
SnI2 (mp-978846) | 0.0262 | 0.006 | 2 |
Zr2N (mp-1014265) | 0.0872 | 0.000 | 2 |
Ti2N (mp-8282) | 0.0682 | 0.000 | 2 |
Hf2N (mp-864647) | 0.1068 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv S |
Final Energy/Atom-6.0643 eV |
Corrected Energy-39.0394 eV
-39.0394 eV = -36.3855 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
|
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)