Final Magnetic Moment0.038 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-0.554 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.122 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. |
Density4.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV3Se4 + V5Se4 |
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 |
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] |
---|---|---|---|---|
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | -1.116 | 65.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | -1.025 | 316.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | -0.874 | 223.9 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | -0.769 | 302.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | -0.715 | 316.1 |
CdS (mp-672) | <1 1 0> | <1 0 1> | -0.698 | 299.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | -0.644 | 276.6 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | -0.598 | 276.6 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | -0.405 | 131.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | -0.369 | 136.2 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | -0.368 | 276.6 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | -0.345 | 245.2 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | -0.338 | 136.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | -0.335 | 54.5 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | -0.250 | 131.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | -0.242 | 47.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 1> | -0.219 | 54.5 |
GaTe (mp-542812) | <1 0 1> | <0 0 1> | -0.207 | 197.5 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 1> | -0.199 | 109.0 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | -0.186 | 262.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | -0.185 | 52.7 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | -0.179 | 71.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | -0.172 | 218.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 1> | -0.171 | 163.5 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | -0.171 | 52.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | -0.165 | 119.3 |
C (mp-48) | <0 0 1> | <1 0 1> | -0.161 | 109.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | -0.156 | 95.4 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | -0.153 | 214.7 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | -0.151 | 119.3 |
C (mp-66) | <1 1 0> | <1 0 1> | -0.148 | 54.5 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | -0.143 | 190.8 |
Bi2Se3 (mp-541837) | <1 0 1> | <1 0 1> | -0.140 | 245.2 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | -0.134 | 119.3 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | -0.134 | 245.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | -0.128 | 71.6 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | -0.119 | 197.5 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | -0.119 | 214.7 |
CsI (mp-614603) | <1 1 1> | <1 0 0> | -0.084 | 214.7 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | -0.083 | 190.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | -0.077 | 262.4 |
Ag (mp-124) | <1 1 0> | <1 0 1> | -0.074 | 218.0 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 0> | -0.072 | 143.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | -0.071 | 190.8 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | -0.066 | 237.1 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | -0.065 | 262.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | -0.057 | 316.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | -0.055 | 131.7 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | -0.054 | 262.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | -0.053 | 214.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
-43 | 180 | 2 | 0 | 0 | 0 |
180 | -43 | 2 | 0 | 0 | 0 |
2 | 2 | 17 | 0 | 0 | 0 |
0 | 0 | 0 | -1 | 0 | 0 |
0 | 0 | 0 | 0 | -1 | 0 |
0 | 0 | 0 | 0 | 0 | 43 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.4 | 5.9 | -1 | 0 | 0 | 0 |
5.9 | 1.4 | -1 | 0 | 0 | 0 |
-1 | -1 | 60.8 | 0 | 0 | 0 |
0 | 0 | 0 | -1436.9 | 0 | 0 |
0 | 0 | 0 | 0 | -1436.9 | 0 |
0 | 0 | 0 | 0 | 0 | 23.3 |
Shear Modulus GV-9 GPa |
Bulk Modulus KV33 GPa |
Shear Modulus GR-2 GPa |
Bulk Modulus KR14 GPa |
Shear Modulus GVRH-5 GPa |
Bulk Modulus KVRH24 GPa |
Elastic Anisotropy20.37 |
Poisson's Ratio0.62 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrGeTe (mp-3208) | 0.6907 | 0.000 | 3 |
HfSiTe (mp-13963) | 0.3118 | 0.000 | 3 |
ZrSiTe (mp-19917) | 0.4299 | 0.000 | 3 |
CeMnSbO (mp-542723) | 0.6160 | 0.108 | 4 |
LaMnSbO (mp-18745) | 0.6763 | 0.043 | 4 |
CeCdAsO (mp-10316) | 0.6470 | 0.045 | 4 |
SmMnSbO (mp-510488) | 0.5846 | 0.090 | 4 |
NdMnSbO (mp-18755) | 0.6144 | 0.068 | 4 |
FeTe (mp-21273) | 0.1536 | 0.263 | 2 |
MnSe (mp-604910) | 0.3485 | 0.109 | 2 |
FeSe (mp-1063876) | 0.2893 | 0.000 | 2 |
CrSe (mp-604915) | 0.0423 | 0.140 | 2 |
UTe3 (mp-8357) | 0.5686 | 0.042 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Se |
Final Energy/Atom-6.8431 eV |
Corrected Energy-27.3726 eV
-27.3726 eV = -27.3726 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)