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-0.095 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. |
Density4.89 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 MauguinP4/mmm [123] |
Hall-P 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] |
---|---|---|---|---|
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 0.005 | 233.5 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 0.010 | 202.3 |
Si (mp-149) | <1 0 0> | <1 0 1> | 0.013 | 89.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 0.013 | 89.8 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.014 | 106.7 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 0.016 | 53.9 |
Fe2O3 (mp-24972) | <1 1 0> | <1 1 0> | 0.017 | 122.6 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.017 | 143.7 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.019 | 74.7 |
GaSb (mp-1156) | <1 1 1> | <1 0 0> | 0.019 | 202.3 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.019 | 231.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 0.019 | 163.5 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.019 | 102.2 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.019 | 216.7 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 0.020 | 305.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.021 | 143.0 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.022 | 303.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.022 | 224.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.022 | 160.1 |
WS2 (mp-224) | <1 1 0> | <1 0 1> | 0.022 | 233.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 0.023 | 89.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 0.024 | 53.9 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 0.025 | 215.6 |
MoS2 (mp-1434) | <1 1 0> | <1 0 1> | 0.026 | 233.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 0.026 | 125.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.027 | 187.8 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 0.027 | 125.7 |
CdSe (mp-2691) | <1 1 1> | <1 0 0> | 0.029 | 202.3 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.030 | 28.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 0.033 | 215.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.034 | 42.7 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.036 | 160.1 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.037 | 163.5 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.039 | 115.6 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 1> | 0.039 | 305.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.041 | 224.2 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.041 | 163.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.041 | 160.1 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.042 | 183.9 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.043 | 115.6 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.045 | 81.7 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.045 | 57.8 |
MoS2 (mp-1434) | <1 1 1> | <1 0 1> | 0.046 | 233.5 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.047 | 163.5 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.049 | 163.5 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.051 | 115.6 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.053 | 117.4 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.055 | 224.2 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.056 | 53.4 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.057 | 163.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
67 | 28 | 24 | 0 | 0 | 0 |
28 | 67 | 24 | 0 | 0 | 0 |
24 | 24 | 72 | 0 | 0 | 0 |
0 | 0 | 0 | 10 | 0 | 0 |
0 | 0 | 0 | 0 | 10 | 0 |
0 | 0 | 0 | 0 | 0 | 17 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19.2 | -6.5 | -4.3 | 0 | 0 | 0 |
-6.5 | 19.2 | -4.3 | 0 | 0 | 0 |
-4.3 | -4.3 | 16.9 | 0 | 0 | 0 |
0 | 0 | 0 | 98.2 | 0 | 0 |
0 | 0 | 0 | 0 | 98.2 | 0 |
0 | 0 | 0 | 0 | 0 | 60.3 |
Shear Modulus GV16 GPa |
Bulk Modulus KV40 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR40 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH40 GPa |
Elastic Anisotropy0.61 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
InCuPt2 (mp-639659) | 0.1342 | 0.000 | 3 |
TiAgHg2 (mp-30341) | 0.0711 | 0.141 | 3 |
CrCoPt2 (mp-570863) | 0.1575 | 0.034 | 3 |
GaFeNi2 (mp-1065359) | 0.1655 | 0.065 | 3 |
FeNiPt2 (mp-13463) | 0.0368 | 0.000 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1816 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2841 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3373 | 0.193 | 4 |
Rb3Mg (mp-974940) | 0.0109 | 0.191 | 2 |
Li3Pd (mp-976281) | 0.0045 | 0.003 | 2 |
Rb3Ti (mp-974795) | 0.0322 | 0.900 | 2 |
NbIr (mp-1359) | 0.0090 | 0.000 | 2 |
TiHg (mp-1526) | 0.0322 | 0.059 | 2 |
Ce (mp-567332) | 0.1429 | 0.000 | 1 |
Pr (mp-567630) | 0.1054 | 0.008 | 1 |
Sc (mp-1055932) | 0.1382 | 0.052 | 1 |
Ca (mp-45) | 0.0328 | 0.000 | 1 |
Rb (mp-12628) | 0.1681 | 0.015 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv In_d |
Final Energy/Atom-2.2708 eV |
Corrected Energy-4.5416 eV
-4.5416 eV = -4.5416 eV (uncorrected energy)
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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)