Final Magnetic Moment0.000 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-0.398 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/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
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] |
---|---|---|---|---|
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.000 | 180.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.001 | 225.3 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.012 | 150.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.024 | 90.1 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.026 | 319.7 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.052 | 225.3 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.068 | 319.7 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.074 | 225.3 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.075 | 142.1 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.076 | 50.2 |
WS2 (mp-224) | <1 0 0> | <1 1 1> | 0.078 | 134.9 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 1> | 0.078 | 202.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.080 | 200.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.080 | 319.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.088 | 142.1 |
C (mp-66) | <1 0 0> | <1 1 1> | 0.092 | 202.4 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 0.124 | 286.8 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.139 | 225.3 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.163 | 142.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 0.164 | 172.1 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.168 | 251.1 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.174 | 100.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.176 | 251.1 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 0.182 | 172.1 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 1> | 0.183 | 269.9 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.185 | 251.1 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 0.192 | 229.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.192 | 248.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.197 | 355.2 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.198 | 200.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.198 | 180.2 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.208 | 248.6 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.213 | 248.6 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 0.214 | 200.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.216 | 177.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 0.225 | 286.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.227 | 225.3 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.228 | 225.3 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.231 | 284.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.237 | 251.1 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.270 | 315.4 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 0.274 | 286.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.282 | 50.2 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.291 | 319.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 0.299 | 286.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 1> | 0.306 | 202.4 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 0.320 | 229.5 |
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | 0.325 | 202.4 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.330 | 106.6 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 0.331 | 284.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
208 | 83 | 83 | 0 | 0 | 0 |
83 | 177 | 89 | 0 | 0 | 0 |
83 | 89 | 177 | 0 | 0 | 0 |
0 | 0 | 0 | 58 | 0 | 0 |
0 | 0 | 0 | 0 | 82 | 0 |
0 | 0 | 0 | 0 | 0 | 82 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.4 | -2 | -2 | 0 | 0 | 0 |
-2 | 8.2 | -3.2 | 0 | 0 | 0 |
-2 | -3.2 | 8.2 | 0 | 0 | 0 |
0 | 0 | 0 | 17.1 | 0 | 0 |
0 | 0 | 0 | 0 | 12.2 | 0 |
0 | 0 | 0 | 0 | 0 | 12.2 |
Shear Modulus GV65 GPa |
Bulk Modulus KV119 GPa |
Shear Modulus GR61 GPa |
Bulk Modulus KR119 GPa |
Shear Modulus GVRH63 GPa |
Bulk Modulus KVRH119 GPa |
Elastic Anisotropy0.30 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb4CoP (mp-21447) | 0.3646 | 0.044 | 3 |
Nb4SiNi (mp-22396) | 0.2373 | 0.009 | 3 |
Nb4FeSi (mp-22312) | 0.4245 | 0.048 | 3 |
Nb4CoSi (mp-10003) | 0.3606 | 0.013 | 3 |
Zr4CuP (mp-581733) | 0.2870 | 0.063 | 3 |
Tl2Au (mp-30571) | 0.1383 | 0.000 | 2 |
Zr2Al (mp-12773) | 0.0764 | 0.054 | 2 |
Hf2Ge (mp-9939) | 0.0833 | 0.000 | 2 |
Th2Ag (mp-2233) | 0.0959 | 0.019 | 2 |
Hf2Si (mp-9938) | 0.1229 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Ga_d |
Final Energy/Atom-8.0456 eV |
Corrected Energy-48.2736 eV
-48.2736 eV = -48.2736 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)