Final Magnetic Moment0.009 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-0.781 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.010 | 71.6 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 0.013 | 151.0 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.021 | 161.0 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 1> | 0.021 | 301.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.026 | 161.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.027 | 196.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.030 | 143.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.031 | 35.8 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 1> | 0.042 | 264.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.044 | 35.8 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.061 | 94.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.068 | 166.2 |
SrTiO3 (mp-4651) | <1 1 0> | <1 1 0> | 0.071 | 188.0 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 0.085 | 125.3 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 0.087 | 339.7 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.089 | 71.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 0.092 | 188.0 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.093 | 133.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.095 | 265.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.097 | 17.9 |
Ga2O3 (mp-886) | <1 1 -1> | <0 0 1> | 0.103 | 161.0 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.103 | 33.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 0.114 | 286.3 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 0.116 | 151.0 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 0.117 | 268.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 0.123 | 113.2 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.133 | 133.0 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.136 | 89.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.137 | 196.8 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.137 | 214.7 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.144 | 286.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.148 | 340.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.156 | 161.0 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 0.156 | 201.2 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.165 | 89.5 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.167 | 232.7 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.168 | 232.7 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 0.174 | 265.9 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.176 | 232.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 0.186 | 188.0 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.186 | 71.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.191 | 89.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 0.201 | 188.7 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.207 | 232.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 0.210 | 188.7 |
CsI (mp-614603) | <1 0 0> | <1 1 0> | 0.218 | 188.0 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 0.225 | 75.5 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.229 | 265.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.232 | 161.0 |
SrTiO3 (mp-4651) | <1 1 1> | <1 1 0> | 0.235 | 141.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
113 | 55 | 40 | 0 | 0 | 0 |
55 | 113 | 40 | 0 | 0 | 0 |
40 | 40 | 161 | 0 | 0 | 0 |
0 | 0 | 0 | 35 | 0 | 0 |
0 | 0 | 0 | 0 | 35 | 0 |
0 | 0 | 0 | 0 | 0 | 57 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.1 | -5.4 | -1.7 | 0 | 0 | 0 |
-5.4 | 12.1 | -1.7 | 0 | 0 | 0 |
-1.7 | -1.7 | 7.1 | 0 | 0 | 0 |
0 | 0 | 0 | 29 | 0 | 0 |
0 | 0 | 0 | 0 | 29 | 0 |
0 | 0 | 0 | 0 | 0 | 17.5 |
Shear Modulus GV42 GPa |
Bulk Modulus KV73 GPa |
Shear Modulus GR39 GPa |
Bulk Modulus KR72 GPa |
Shear Modulus GVRH40 GPa |
Bulk Modulus KVRH73 GPa |
Elastic Anisotropy0.41 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LuTiGe (mp-19959) | 0.2944 | 0.000 | 3 |
DyScSb (mp-1018677) | 0.2660 | 0.000 | 3 |
TbScSb (mp-1071036) | 0.2639 | 0.000 | 3 |
TmTiGe (mp-15293) | 0.3074 | 0.000 | 3 |
HfCuGe (mp-1077453) | 0.2875 | 0.000 | 3 |
Sr2Sb (mp-15624) | 0.3349 | 0.030 | 2 |
Sr2Bi (mp-29619) | 0.3260 | 0.025 | 2 |
Ba2Bi (mp-567872) | 0.3373 | 0.025 | 2 |
Mn2As (mp-610522) | 0.2848 | 0.065 | 2 |
Ca2Sb (mp-9925) | 0.3260 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Sb |
Final Energy/Atom-6.3794 eV |
Corrected Energy-38.2767 eV
-38.2767 eV = -38.2767 eV (uncorrected energy)
|
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)