Final Magnetic Moment0.000 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-0.422 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. |
Density6.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiPd |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.000 | 140.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.000 | 36.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.000 | 51.0 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.000 | 62.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.001 | 81.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.002 | 140.2 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.006 | 62.5 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.006 | 72.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.008 | 189.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.008 | 18.0 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.008 | 140.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.008 | 25.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.009 | 81.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 0.015 | 89.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.017 | 242.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.022 | 81.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.024 | 189.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.024 | 114.7 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.025 | 109.3 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.027 | 72.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.027 | 51.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.028 | 140.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.031 | 72.1 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.033 | 102.0 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.035 | 280.5 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.038 | 171.3 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 0.039 | 249.8 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.042 | 189.3 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.047 | 114.7 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.051 | 62.5 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.052 | 62.5 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.054 | 280.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.055 | 81.1 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.056 | 204.0 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.057 | 198.3 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 0.058 | 333.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.060 | 140.2 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.060 | 198.3 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.061 | 15.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.064 | 99.2 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 0.064 | 156.1 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.065 | 109.3 |
Ga2O3 (mp-886) | <1 1 -1> | <1 0 0> | 0.066 | 81.1 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.071 | 109.3 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.075 | 279.5 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | 0.077 | 242.2 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.080 | 109.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.084 | 36.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.085 | 162.3 |
Ga2O3 (mp-886) | <1 1 1> | <1 0 0> | 0.085 | 171.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
93 | 63 | 63 | 0 | 0 | 0 |
63 | 93 | 63 | 0 | 0 | 0 |
63 | 63 | 93 | 0 | 0 | 0 |
0 | 0 | 0 | 41 | 0 | 0 |
0 | 0 | 0 | 0 | 41 | 0 |
0 | 0 | 0 | 0 | 0 | 41 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
23.6 | -9.5 | -9.5 | 0 | 0 | 0 |
-9.5 | 23.6 | -9.5 | 0 | 0 | 0 |
-9.5 | -9.5 | 23.6 | 0 | 0 | 0 |
0 | 0 | 0 | 24.7 | 0 | 0 |
0 | 0 | 0 | 0 | 24.7 | 0 |
0 | 0 | 0 | 0 | 0 | 24.7 |
Shear Modulus GV30 GPa |
Bulk Modulus KV73 GPa |
Shear Modulus GR24 GPa |
Bulk Modulus KR73 GPa |
Shear Modulus GVRH27 GPa |
Bulk Modulus KVRH73 GPa |
Elastic Anisotropy1.27 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoTmZn2 (mp-983126) | 0.0000 | 0.000 | 3 |
Pm2PtAu (mp-982772) | 0.0000 | 0.000 | 3 |
Nd2IrAu (mp-973606) | 0.0000 | 0.063 | 3 |
YbPrPd2 (mp-981530) | 0.0000 | 0.007 | 3 |
YTmAl2 (mp-980662) | 0.0000 | 0.016 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
ErPd (mp-851) | 0.0000 | 0.000 | 2 |
YbRu (mp-567116) | 0.0000 | 0.228 | 2 |
PrIn (mp-20023) | 0.0000 | 0.000 | 2 |
ReC (mp-1009731) | 0.0000 | 1.115 | 2 |
ScCu (mp-1169) | 0.0000 | 0.000 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Pd |
Final Energy/Atom-3.9650 eV |
Corrected Energy-7.9300 eV
-7.9300 eV = -7.9300 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)