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-0.108 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. |
Density11.89 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 MauguinI4/m [87] |
Hall-I 4 |
Point Group4/m |
Crystal Systemtetragonal |
Topological ClassificationTI*
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SubclassificationSEBR†
|
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] |
---|---|---|---|---|
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.003 | 32.9 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 0.005 | 77.4 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.006 | 203.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.019 | 32.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.023 | 163.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.032 | 164.6 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.040 | 65.8 |
Al (mp-134) | <1 1 0> | <1 0 1> | 0.045 | 116.1 |
TiO2 (mp-390) | <1 1 1> | <1 1 1> | 0.050 | 218.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.056 | 263.3 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.058 | 224.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 0> | 0.059 | 230.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 0.069 | 201.8 |
SiC (mp-11714) | <1 1 0> | <1 1 1> | 0.069 | 218.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.070 | 32.9 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.074 | 32.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.077 | 164.6 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.085 | 131.7 |
MoSe2 (mp-1634) | <1 0 1> | <1 1 0> | 0.092 | 259.4 |
InSb (mp-20012) | <1 1 1> | <1 1 0> | 0.092 | 230.6 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 0.094 | 285.3 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.097 | 86.5 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 0> | 0.104 | 317.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 0.112 | 116.1 |
SiC (mp-8062) | <1 1 1> | <1 1 0> | 0.113 | 230.6 |
CdTe (mp-406) | <1 1 1> | <1 1 0> | 0.113 | 230.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 0.114 | 348.4 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.119 | 61.1 |
SiC (mp-11714) | <1 1 1> | <1 1 1> | 0.121 | 218.7 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 0.122 | 218.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.131 | 326.1 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.131 | 326.1 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 0.135 | 142.7 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 0.146 | 116.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.147 | 32.9 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 0.148 | 285.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.159 | 32.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.169 | 163.0 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.175 | 183.4 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 0.177 | 116.1 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.183 | 65.8 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 0.194 | 230.6 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 0.201 | 263.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 0.202 | 116.1 |
WSe2 (mp-1821) | <0 0 1> | <1 0 1> | 0.211 | 38.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.211 | 305.7 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 0.211 | 263.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 1> | 0.212 | 38.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 0.222 | 230.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.222 | 163.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
314 | 196 | 196 | 0 | 0 | 0 |
196 | 333 | 172 | 36 | 0 | 0 |
196 | 172 | 333 | -36 | 0 | 0 |
0 | 36 | -36 | 113 | 0 | 0 |
0 | 0 | 0 | 0 | 141 | 0 |
0 | 0 | 0 | 0 | 0 | 141 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.1 | -2.4 | -2.4 | 0 | 0 | 0 |
-2.4 | 5.5 | -1.7 | -2.4 | 0 | 0 |
-2.4 | -1.7 | 5.5 | 2.4 | 0 | 0 |
0 | -2.4 | 2.4 | 10.4 | 0 | 0 |
0 | 0 | 0 | 0 | 7.1 | 0 |
0 | 0 | 0 | 0 | 0 | 7.1 |
Shear Modulus GV107 GPa |
Bulk Modulus KV234 GPa |
Shear Modulus GR89 GPa |
Bulk Modulus KR234 GPa |
Shear Modulus GVRH98 GPa |
Bulk Modulus KVRH234 GPa |
Elastic Anisotropy1.00 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0929 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0311 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0760 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0377 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0614 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1672 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3126 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3554 | 0.193 | 4 |
Lu3Th (mp-973339) | 0.0200 | 0.039 | 2 |
Yb3Ta (mp-979953) | 0.0205 | 0.657 | 2 |
NaNi3 (mp-976870) | 0.0200 | 0.515 | 2 |
FePt (mp-2260) | 0.0202 | 0.000 | 2 |
LuAu4 (mp-1068773) | 0.0141 | 0.000 | 2 |
Pr (mp-97) | 0.0498 | 0.008 | 1 |
Sm (mp-21377) | 0.0461 | 0.010 | 1 |
Hg (mp-753304) | 0.0701 | 0.012 | 1 |
Dy (mp-10750) | 0.0722 | 0.021 | 1 |
Rb (mp-12628) | 0.0437 | 0.015 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv W_pv |
Final Energy/Atom-7.3235 eV |
Corrected Energy-36.6173 eV
-36.6173 eV = -36.6173 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)