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 / Atom0.017 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density6.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGa |
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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 0.001 | 86.7 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 0.001 | 86.7 |
CdSe (mp-2691) | <1 0 0> | <1 1 0> | 0.001 | 115.6 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 0.003 | 94.0 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 0.003 | 94.0 |
Au (mp-81) | <1 0 0> | <1 1 0> | 0.004 | 86.7 |
GaSb (mp-1156) | <1 0 0> | <1 1 0> | 0.005 | 115.6 |
SiC (mp-8062) | <1 0 0> | <1 1 0> | 0.006 | 57.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 0.007 | 111.1 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 0.009 | 86.7 |
Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 0.011 | 122.5 |
Au (mp-81) | <1 1 0> | <1 0 1> | 0.011 | 73.8 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 0.012 | 76.9 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 0.012 | 111.1 |
PbSe (mp-2201) | <1 0 0> | <1 1 0> | 0.013 | 115.6 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 0.013 | 136.7 |
Fe2O3 (mp-24972) | <1 0 0> | <0 1 0> | 0.013 | 213.6 |
GaTe (mp-542812) | <1 0 1> | <0 1 0> | 0.013 | 196.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 0.014 | 202.3 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 0.015 | 299.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.016 | 138.0 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.017 | 138.0 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 0.017 | 115.6 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 0.017 | 239.2 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 0.019 | 111.1 |
Al2O3 (mp-1143) | <1 1 1> | <0 0 1> | 0.021 | 220.5 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.021 | 82.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 0.022 | 248.5 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.022 | 248.5 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 0.022 | 115.6 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 0.022 | 73.8 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.023 | 248.5 |
MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 0.024 | 28.9 |
CsI (mp-614603) | <1 0 0> | <0 1 0> | 0.025 | 307.6 |
Fe2O3 (mp-24972) | <1 1 1> | <1 0 0> | 0.027 | 248.5 |
Al2O3 (mp-1143) | <1 0 1> | <0 1 0> | 0.027 | 264.8 |
Au (mp-81) | <1 1 1> | <0 1 0> | 0.028 | 273.4 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 0.029 | 307.6 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.029 | 55.2 |
GaTe (mp-542812) | <1 0 -1> | <0 1 0> | 0.029 | 76.9 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 0.031 | 138.0 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 0.033 | 162.3 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.038 | 75.8 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 0.038 | 264.8 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 0.039 | 55.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.039 | 98.0 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 0.040 | 153.8 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 0.041 | 162.3 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 0.042 | 289.0 |
Ga2O3 (mp-886) | <0 1 0> | <0 1 0> | 0.042 | 281.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
69 | 35 | 37 | 0 | 0 | 0 |
35 | 78 | 41 | 0 | 0 | 0 |
37 | 41 | 70 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
21.6 | -5.2 | -8.5 | 0 | 0 | 0 |
-5.2 | 19.6 | -8.5 | 0 | 0 | 0 |
-8.5 | -8.5 | 23.8 | 0 | 0 | 0 |
0 | 0 | 0 | 50.3 | 0 | 0 |
0 | 0 | 0 | 0 | 210.2 | 0 |
0 | 0 | 0 | 0 | 0 | 32.9 |
Shear Modulus GV18 GPa |
Bulk Modulus KV49 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR49 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH49 GPa |
Elastic Anisotropy2.38 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaSb2Au (mp-675224) | 0.7182 | 0.286 | 3 |
TaGe2 (mp-7558) | 0.6997 | 0.000 | 2 |
NbGe2 (mp-363) | 0.6988 | 0.000 | 2 |
Ga2Os (mp-570875) | 0.6873 | 0.074 | 2 |
HfSn2 (mp-1079810) | 0.6986 | 0.000 | 2 |
VGe2 (mp-1084800) | 0.6964 | 0.000 | 2 |
Eu (mp-1077457) | 0.7191 | 0.123 | 1 |
Pb (mp-1057273) | 0.5441 | 0.107 | 1 |
Cu (mp-1059259) | 0.6400 | 0.143 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d |
Final Energy/Atom-3.0109 eV |
Corrected Energy-6.0218 eV
-6.0218 eV = -6.0218 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)