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-0.385 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. |
Density9.30 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] |
---|---|---|---|---|
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.001 | 30.5 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.002 | 198.0 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.004 | 137.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.005 | 167.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.005 | 167.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.009 | 76.2 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 0.012 | 270.3 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.015 | 76.2 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.016 | 30.5 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.017 | 60.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.019 | 167.5 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.025 | 212.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.027 | 283.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.033 | 200.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 0.038 | 270.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.039 | 76.2 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.044 | 137.1 |
C (mp-48) | <1 1 0> | <1 0 1> | 0.061 | 231.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.071 | 60.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.075 | 137.1 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.096 | 248.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 1> | 0.096 | 270.3 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.105 | 200.7 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 1> | 0.120 | 154.5 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.120 | 283.9 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.134 | 76.2 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.137 | 60.9 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.138 | 283.9 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 0.142 | 152.3 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.145 | 248.4 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.145 | 212.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.153 | 248.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.154 | 289.4 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.161 | 304.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.162 | 258.9 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.171 | 137.1 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.177 | 354.8 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.177 | 76.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.179 | 141.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.185 | 121.9 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 0.200 | 115.8 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.202 | 157.3 |
GaTe (mp-542812) | <1 0 0> | <1 0 1> | 0.212 | 270.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 0.215 | 154.5 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.223 | 167.5 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.223 | 30.5 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.229 | 250.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.231 | 212.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.232 | 177.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.235 | 200.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
174 | 92 | 52 | 0 | 0 | 0 |
92 | 174 | 52 | 0 | 0 | 0 |
52 | 52 | 184 | 0 | 0 | 0 |
0 | 0 | 0 | 73 | 0 | 0 |
0 | 0 | 0 | 0 | 73 | 0 |
0 | 0 | 0 | 0 | 0 | 113 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.2 | -4 | -1.2 | 0 | 0 | 0 |
-4 | 8.2 | -1.2 | 0 | 0 | 0 |
-1.2 | -1.2 | 6.1 | 0 | 0 | 0 |
0 | 0 | 0 | 13.6 | 0 | 0 |
0 | 0 | 0 | 0 | 13.6 | 0 |
0 | 0 | 0 | 0 | 0 | 8.9 |
Shear Modulus GV74 GPa |
Bulk Modulus KV103 GPa |
Shear Modulus GR67 GPa |
Bulk Modulus KR102 GPa |
Shear Modulus GVRH71 GPa |
Bulk Modulus KVRH102 GPa |
Elastic Anisotropy0.54 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaCo2Ni (mp-20551) | 0.7127 | 0.080 | 3 |
MnGaFe2 (mp-1065753) | 0.7404 | 0.053 | 3 |
Pa3W (mp-982597) | 0.0212 | 0.302 | 2 |
ScBi3 (mp-973175) | 0.0255 | 0.170 | 2 |
Sc3P (mp-981385) | 0.0085 | 0.342 | 2 |
Ho3P (mp-977145) | 0.0253 | 0.481 | 2 |
MoPb (mp-1065115) | 0.0169 | 0.973 | 2 |
Rb (mp-975519) | 0.6969 | 0.017 | 1 |
Ba (mp-1058581) | 0.6326 | 0.019 | 1 |
Cs (mp-1012110) | 0.6228 | 0.046 | 1 |
Ga (mp-140) | 0.4114 | 0.029 | 1 |
In (mp-1055994) | 0.6746 | 0.030 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Ga_d |
Final Energy/Atom-5.1454 eV |
Corrected Energy-20.5817 eV
-20.5817 eV = -20.5817 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)