Final Magnetic Moment0.001 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-0.374 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. |
Density6.68 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] |
---|---|---|---|---|
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.000 | 14.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.000 | 72.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.001 | 130.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.003 | 260.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.005 | 130.4 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 0.007 | 275.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.009 | 100.7 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 1> | 0.011 | 255.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.015 | 72.4 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 0.020 | 246.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.020 | 72.4 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.023 | 130.4 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 0.024 | 275.2 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.034 | 246.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 0.036 | 142.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.038 | 115.9 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.059 | 67.1 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.066 | 231.7 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.069 | 234.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.073 | 318.6 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 0.073 | 237.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.081 | 231.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.081 | 159.3 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.083 | 318.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.083 | 115.9 |
CaCO3 (mp-3953) | <1 0 1> | <1 0 0> | 0.086 | 268.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.089 | 159.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.093 | 130.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.104 | 231.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.106 | 167.8 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 1> | 0.112 | 198.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 0.117 | 109.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.134 | 57.9 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.137 | 167.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.137 | 115.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.141 | 130.4 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 0.148 | 255.8 |
TiO2 (mp-390) | <1 0 0> | <1 0 1> | 0.150 | 36.5 |
GaTe (mp-542812) | <0 1 0> | <1 1 0> | 0.156 | 189.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.158 | 234.9 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.165 | 130.4 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.166 | 115.9 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 1> | 0.167 | 255.8 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 0.168 | 289.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.170 | 234.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.171 | 268.5 |
CaF2 (mp-2741) | <1 1 0> | <1 0 1> | 0.180 | 255.8 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.188 | 333.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.194 | 130.4 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 1> | 0.195 | 198.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
185 | 82 | 44 | 0 | 0 | 0 |
82 | 185 | 44 | 0 | 0 | 0 |
44 | 44 | 189 | 0 | 0 | 0 |
0 | 0 | 0 | 72 | 0 | 0 |
0 | 0 | 0 | 0 | 72 | 0 |
0 | 0 | 0 | 0 | 0 | 108 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.9 | -2.8 | -1 | 0 | 0 | 0 |
-2.8 | 6.9 | -1 | 0 | 0 | 0 |
-1 | -1 | 5.7 | 0 | 0 | 0 |
0 | 0 | 0 | 13.9 | 0 | 0 |
0 | 0 | 0 | 0 | 13.9 | 0 |
0 | 0 | 0 | 0 | 0 | 9.2 |
Shear Modulus GV76 GPa |
Bulk Modulus KV100 GPa |
Shear Modulus GR72 GPa |
Bulk Modulus KR99 GPa |
Shear Modulus GVRH74 GPa |
Bulk Modulus KVRH100 GPa |
Elastic Anisotropy0.30 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaCo2Ni (mp-20551) | 0.6705 | 0.080 | 3 |
MnGaFe2 (mp-1065753) | 0.6983 | 0.053 | 3 |
Ho3P (mp-977145) | 0.0168 | 0.481 | 2 |
ZrIn3 (mp-570578) | 0.0001 | 0.000 | 2 |
Hf3C (mp-976422) | 0.0126 | 1.324 | 2 |
MoPb (mp-1065115) | 0.0252 | 0.973 | 2 |
NbFe3 (mp-999391) | 0.0084 | 0.127 | 2 |
Rb (mp-975519) | 0.6548 | 0.017 | 1 |
Ba (mp-1058581) | 0.5941 | 0.019 | 1 |
Cs (mp-1012110) | 0.6063 | 0.046 | 1 |
Ga (mp-140) | 0.4536 | 0.029 | 1 |
In (mp-1055994) | 0.6325 | 0.030 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Ga_d |
Final Energy/Atom-4.6185 eV |
Corrected Energy-18.4740 eV
-18.4740 eV = -18.4740 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)