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-0.318 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density8.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2SbAu + Sb2Au + LiAu3 |
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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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] |
---|---|---|---|---|
C (mp-66) | <1 0 0> | <1 0 0> | 0.000 | 166.2 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.000 | 287.8 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.000 | 166.2 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.001 | 287.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.001 | 176.2 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.001 | 176.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.002 | 207.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.005 | 83.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.008 | 287.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.010 | 166.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.015 | 117.5 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.015 | 143.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.016 | 207.7 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 0.017 | 176.2 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 0.017 | 176.2 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.021 | 176.2 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.021 | 207.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.023 | 166.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.025 | 207.7 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.030 | 176.2 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.030 | 176.2 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.031 | 332.3 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.035 | 287.8 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.038 | 249.2 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.040 | 166.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.043 | 332.3 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.043 | 332.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.046 | 166.2 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.046 | 235.0 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.060 | 176.2 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.075 | 290.8 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 0.076 | 58.7 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 0.078 | 176.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.081 | 290.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.082 | 287.8 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.088 | 207.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.090 | 176.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.090 | 71.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.094 | 41.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.095 | 58.7 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.096 | 71.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.098 | 290.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 0.100 | 290.8 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.103 | 249.2 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.104 | 293.7 |
GaSe (mp-1943) | <1 1 0> | <1 1 0> | 0.109 | 117.5 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.113 | 58.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 0.119 | 176.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.120 | 207.7 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.121 | 207.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
62 | 52 | 52 | 0 | 0 | 0 |
52 | 62 | 52 | 0 | 0 | 0 |
52 | 52 | 62 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
73.7 | -33.8 | -33.8 | 0 | 0 | 0 |
-33.8 | 73.7 | -33.8 | 0 | 0 | 0 |
-33.8 | -33.8 | 73.7 | 0 | 0 | 0 |
0 | 0 | 0 | 111.2 | 0 | 0 |
0 | 0 | 0 | 0 | 111.2 | 0 |
0 | 0 | 0 | 0 | 0 | 111.2 |
Shear Modulus GV7 GPa |
Bulk Modulus KV55 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR55 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH55 GPa |
Elastic Anisotropy0.54 |
Poisson's Ratio0.44 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ScNiSb (mp-3432) | 0.0000 | 0.000 | 3 |
MnNiSb (mp-22541) | 0.0000 | 0.321 | 3 |
MgCuSb (mp-3522) | 0.0000 | 0.000 | 3 |
HoSnAu (mp-30390) | 0.0000 | 0.000 | 3 |
HfSnPt (mp-20889) | 0.0000 | 0.489 | 3 |
Rb2S (mp-8041) | 0.0000 | 0.000 | 2 |
Al2Pd (mp-16522) | 0.0000 | 0.039 | 2 |
Na2O (mp-2352) | 0.0000 | 0.000 | 2 |
CaF2 (mp-2741) | 0.0000 | 0.000 | 2 |
YH2 (mp-24650) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sb Au |
Final Energy/Atom-3.4222 eV |
Corrected Energy-10.4586 eV
Uncorrected energy = -10.2666 eV
Composition-based energy adjustment (-0.192 eV/atom x 1.0 atoms) = -0.1920 eV
Corrected energy = -10.4586 eV
|
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)