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-0.444 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. |
Density17.57 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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.000 | 30.3 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.004 | 218.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.007 | 166.7 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.011 | 136.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.014 | 218.5 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.021 | 30.3 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 0.030 | 275.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.038 | 166.7 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.039 | 166.7 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 0.049 | 287.9 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 0.053 | 231.3 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.058 | 197.0 |
GaSb (mp-1156) | <1 1 0> | <1 0 1> | 0.065 | 275.3 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 0.074 | 172.1 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 0.086 | 43.7 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.087 | 87.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 0.089 | 333.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.098 | 75.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.099 | 333.3 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 0.105 | 275.3 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.113 | 262.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.116 | 227.3 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.118 | 60.6 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.124 | 75.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.124 | 166.7 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 0.131 | 151.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 0.137 | 43.7 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 0.151 | 172.1 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 0.155 | 92.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.156 | 121.2 |
C (mp-66) | <1 1 1> | <1 0 1> | 0.156 | 309.7 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 1> | 0.158 | 309.7 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.162 | 197.0 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.169 | 278.1 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.181 | 87.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.182 | 136.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 0.187 | 92.7 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 1> | 0.193 | 68.8 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.195 | 218.5 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.206 | 75.8 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.216 | 43.7 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.218 | 30.3 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.222 | 287.9 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 0.230 | 305.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.234 | 30.3 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.239 | 303.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.247 | 87.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 0.249 | 275.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.258 | 257.6 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.261 | 43.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
340 | 204 | 184 | 0 | 0 | 0 |
204 | 340 | 184 | 0 | 0 | 0 |
184 | 184 | 343 | 0 | 0 | 0 |
0 | 0 | 0 | 136 | 0 | 0 |
0 | 0 | 0 | 0 | 136 | 0 |
0 | 0 | 0 | 0 | 0 | 163 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.1 | -2.2 | -1.6 | 0 | 0 | 0 |
-2.2 | 5.1 | -1.6 | 0 | 0 | 0 |
-1.6 | -1.6 | 4.6 | 0 | 0 | 0 |
0 | 0 | 0 | 7.4 | 0 | 0 |
0 | 0 | 0 | 0 | 7.4 | 0 |
0 | 0 | 0 | 0 | 0 | 6.1 |
Shear Modulus GV117 GPa |
Bulk Modulus KV241 GPa |
Shear Modulus GR105 GPa |
Bulk Modulus KR241 GPa |
Shear Modulus GVRH111 GPa |
Bulk Modulus KVRH241 GPa |
Elastic Anisotropy0.59 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0379 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0639 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0746 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0630 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0678 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1835 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3309 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3759 | 0.193 | 4 |
SnGe3 (mp-979254) | 0.0001 | 0.309 | 2 |
Ni3Au (mp-976818) | 0.0073 | 0.097 | 2 |
TcPt3 (mp-972326) | 0.0041 | 0.000 | 2 |
CrNi3 (mp-1007923) | 0.0019 | 0.000 | 2 |
VNi3 (mp-171) | 0.0049 | 0.000 | 2 |
Pr (mp-97) | 0.0622 | 0.008 | 1 |
Sm (mp-21377) | 0.0626 | 0.010 | 1 |
Th (mp-37) | 0.0682 | 0.000 | 1 |
Rb (mp-12628) | 0.0602 | 0.015 | 1 |
La (mp-156) | 0.0337 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Pt |
Final Energy/Atom-7.2678 eV |
Corrected Energy-29.0711 eV
-29.0711 eV = -29.0711 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)