Final Magnetic Moment0.005 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-0.243 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. |
Density8.44 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/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.003 | 62.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 0.006 | 143.4 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 0.006 | 143.4 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.012 | 62.1 |
TeO2 (mp-2125) | <1 1 0> | <1 0 1> | 0.013 | 197.6 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.025 | 62.1 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.025 | 111.8 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 0.042 | 143.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 0.047 | 248.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.072 | 12.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.080 | 161.5 |
WSe2 (mp-1821) | <1 0 1> | <1 1 1> | 0.080 | 151.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.084 | 87.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.090 | 87.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 0.098 | 225.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.103 | 111.8 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 0.109 | 225.9 |
WSe2 (mp-1821) | <1 0 0> | <1 1 1> | 0.111 | 151.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.111 | 107.6 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 0.121 | 141.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 0.128 | 173.9 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 1> | 0.138 | 254.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.145 | 161.5 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.159 | 111.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.159 | 278.9 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.163 | 225.9 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 0.171 | 225.9 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 0.171 | 304.2 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.172 | 107.6 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.178 | 111.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 0.182 | 225.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 0.191 | 225.9 |
CdTe (mp-406) | <1 1 1> | <1 0 1> | 0.191 | 225.9 |
Al (mp-134) | <1 1 1> | <1 1 0> | 0.198 | 143.4 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 0.199 | 223.6 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 0.199 | 141.2 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.201 | 62.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.201 | 347.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.217 | 35.9 |
InSb (mp-20012) | <1 1 1> | <1 0 1> | 0.219 | 225.9 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.223 | 111.8 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.225 | 211.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.240 | 74.5 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.245 | 111.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.252 | 71.7 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.254 | 335.4 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 0.258 | 169.4 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.261 | 211.2 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 1> | 0.281 | 151.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 0.294 | 310.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
294 | 189 | 161 | 0 | 0 | 0 |
189 | 294 | 161 | 0 | 0 | 0 |
161 | 161 | 310 | 0 | 0 | 0 |
0 | 0 | 0 | 136 | 0 | 0 |
0 | 0 | 0 | 0 | 136 | 0 |
0 | 0 | 0 | 0 | 0 | 143 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.4 | -3.2 | -1.6 | 0 | 0 | 0 |
-3.2 | 6.4 | -1.6 | 0 | 0 | 0 |
-1.6 | -1.6 | 4.9 | 0 | 0 | 0 |
0 | 0 | 0 | 7.4 | 0 | 0 |
0 | 0 | 0 | 0 | 7.4 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Shear Modulus GV109 GPa |
Bulk Modulus KV213 GPa |
Shear Modulus GR93 GPa |
Bulk Modulus KR213 GPa |
Shear Modulus GVRH101 GPa |
Bulk Modulus KVRH213 GPa |
Elastic Anisotropy0.86 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0349 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0664 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0780 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0657 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0710 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1823 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3296 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3748 | 0.193 | 4 |
SnGe3 (mp-979254) | 0.0049 | 0.309 | 2 |
VPt3 (mp-2705) | 0.0049 | 0.000 | 2 |
Cu3Si (mp-972828) | 0.0038 | 0.030 | 2 |
TcPt3 (mp-972326) | 0.0056 | 0.000 | 2 |
CrNi3 (mp-1007923) | 0.0039 | 0.000 | 2 |
Pr (mp-97) | 0.0648 | 0.008 | 1 |
Sm (mp-21377) | 0.0655 | 0.010 | 1 |
Th (mp-37) | 0.0716 | 0.000 | 1 |
Rb (mp-12628) | 0.0622 | 0.015 | 1 |
La (mp-156) | 0.0307 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Ni_pv |
Final Energy/Atom-6.8482 eV |
Corrected Energy-27.3929 eV
-27.3929 eV = -27.3929 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)