Final Magnetic Moment0.002 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-0.064 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density7.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV3Sb + Sb |
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/mcm [140] |
Hall-I 4 2c |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.000 | 349.1 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.007 | 218.2 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.007 | 349.1 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.009 | 87.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.016 | 218.2 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.020 | 349.1 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.035 | 185.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.035 | 218.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.038 | 43.6 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.041 | 296.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 0.047 | 314.3 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.047 | 52.4 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.049 | 185.2 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.054 | 43.6 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.054 | 185.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.056 | 43.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.056 | 87.3 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 0.062 | 171.7 |
SrTiO3 (mp-4651) | <1 1 0> | <1 1 0> | 0.071 | 314.3 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.072 | 222.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.073 | 305.5 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.074 | 218.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.074 | 305.5 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.076 | 43.6 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 0.088 | 305.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.088 | 185.2 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.089 | 333.4 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.099 | 174.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 0.106 | 314.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.117 | 43.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 1> | 0.117 | 272.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 0.117 | 185.2 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.119 | 218.2 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.119 | 314.3 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.130 | 349.1 |
SrTiO3 (mp-4651) | <0 0 1> | <1 1 0> | 0.140 | 157.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.149 | 261.9 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.156 | 349.1 |
BN (mp-984) | <0 0 1> | <1 0 1> | 0.158 | 286.2 |
C (mp-48) | <1 0 0> | <1 1 1> | 0.171 | 136.4 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 1> | 0.172 | 286.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.179 | 148.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.180 | 349.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.183 | 218.2 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 1> | 0.186 | 204.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.213 | 174.6 |
CsI (mp-614603) | <1 0 0> | <1 1 0> | 0.227 | 314.3 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.248 | 37.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.249 | 349.1 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 0.251 | 209.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
163 | 55 | 55 | 0 | 0 | 0 |
55 | 213 | 38 | 0 | 0 | 0 |
55 | 38 | 213 | 0 | 0 | 0 |
0 | 0 | 0 | 71 | 0 | 0 |
0 | 0 | 0 | 0 | 25 | 0 |
0 | 0 | 0 | 0 | 0 | 25 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.2 | -1.6 | -1.6 | 0 | 0 | 0 |
-1.6 | 5.2 | -0.5 | 0 | 0 | 0 |
-1.6 | -0.5 | 5.2 | 0 | 0 | 0 |
0 | 0 | 0 | 14.1 | 0 | 0 |
0 | 0 | 0 | 0 | 40 | 0 |
0 | 0 | 0 | 0 | 0 | 40 |
Shear Modulus GV54 GPa |
Bulk Modulus KV99 GPa |
Shear Modulus GR41 GPa |
Bulk Modulus KR98 GPa |
Shear Modulus GVRH47 GPa |
Bulk Modulus KVRH98 GPa |
Elastic Anisotropy1.56 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb4CoP (mp-21447) | 0.2589 | 0.044 | 3 |
Nb4SiNi (mp-22396) | 0.3211 | 0.009 | 3 |
Ta4FeP (mp-22444) | 0.2722 | 0.055 | 3 |
Nb4FeSi (mp-22312) | 0.2963 | 0.048 | 3 |
Zr4CuP (mp-581733) | 0.1838 | 0.063 | 3 |
TiSb2 (mp-568) | 0.1537 | 0.000 | 2 |
In2Ag (mp-19974) | 0.0526 | 0.002 | 2 |
FeGe2 (mp-21117) | 0.0718 | 0.039 | 2 |
Zr2Ga (mp-569833) | 0.1672 | 0.000 | 2 |
FeGe2 (mp-1071018) | 0.0641 | 0.039 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Sb |
Final Energy/Atom-5.8438 eV |
Corrected Energy-35.0630 eV
-35.0630 eV = -35.0630 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)