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 / Atom0.005 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density0.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi |
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 MauguinIm3m [229] |
Hall-I 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.000 | 152.7 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.000 | 264.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.000 | 182.7 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.000 | 142.4 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.000 | 152.7 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.001 | 264.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.001 | 61.0 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.001 | 105.7 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.001 | 149.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.001 | 183.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.002 | 61.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 0.004 | 142.4 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.004 | 293.6 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.004 | 317.1 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.005 | 132.9 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.005 | 49.8 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.006 | 61.0 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.006 | 61.0 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.006 | 162.7 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.007 | 234.9 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.008 | 152.7 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.009 | 105.7 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.009 | 234.9 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 0.010 | 281.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.010 | 176.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.010 | 315.5 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.011 | 176.1 |
CaF2 (mp-2741) | <1 1 1> | <1 1 0> | 0.011 | 265.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.011 | 293.6 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.011 | 149.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 0.011 | 101.7 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 0.011 | 199.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.011 | 105.7 |
WS2 (mp-224) | <1 0 1> | <1 1 0> | 0.012 | 232.5 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.012 | 152.7 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.012 | 176.1 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 0.012 | 176.1 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 1 0> | 0.012 | 249.1 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.014 | 182.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.014 | 176.1 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.014 | 264.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.014 | 61.0 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.015 | 61.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.015 | 58.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.015 | 58.7 |
GaP (mp-2490) | <1 1 1> | <1 1 0> | 0.016 | 265.7 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.016 | 49.8 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.016 | 152.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.016 | 282.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.017 | 182.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
15 | 13 | 13 | 0 | 0 | 0 |
13 | 15 | 13 | 0 | 0 | 0 |
13 | 13 | 15 | 0 | 0 | 0 |
0 | 0 | 0 | 11 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | 0 |
0 | 0 | 0 | 0 | 0 | 11 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
374.9 | -175.5 | -175.5 | 0 | 0 | 0 |
-175.5 | 374.9 | -175.5 | 0 | 0 | 0 |
-175.5 | -175.5 | 374.9 | 0 | 0 | 0 |
0 | 0 | 0 | 91.2 | 0 | 0 |
0 | 0 | 0 | 0 | 91.2 | 0 |
0 | 0 | 0 | 0 | 0 | 91.2 |
Shear Modulus GV7 GPa |
Bulk Modulus KV14 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR14 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH14 GPa |
Elastic Anisotropy12.18 |
Poisson's Ratio0.36 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -1.904 | 20.295 | 0.781 | 3.021 | |||
pack_evans_james | -1.904 | 20.295 | 0.087 | 2.345 | |||
vinet | -1.904 | 20.291 | 0.788 | 3.551 | |||
tait | -1.904 | 20.285 | 0.088 | 4.438 | |||
birch_euler | -1.904 | 20.291 | 0.098 | -0.625 | |||
pourier_tarantola | -1.904 | 20.292 | 0.015 | 1.359 | |||
birch_lagrange | -1.904 | 20.296 | 0.053 | 5.189 | |||
murnaghan | -1.903 | 20.306 | 0.085 | 2.271 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeCd2Ag (mp-31173) | 0.0000 | 0.042 | 3 |
ScCo2Sn (mp-3791) | 0.0000 | 0.000 | 3 |
AlVCo2 (mp-4955) | 0.0000 | 0.000 | 3 |
MnAlPd2 (mp-10891) | 0.0000 | 0.030 | 3 |
ScInNi2 (mp-21301) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Ca3Tl (mp-30482) | 0.0000 | 0.046 | 2 |
NdMg3 (mp-1787) | 0.0000 | 0.000 | 2 |
PrMg3 (mp-428) | 0.0000 | 0.023 | 2 |
K3Sb (mp-10159) | 0.0000 | 0.028 | 2 |
LiCd (mp-1437) | 0.0000 | 0.000 | 2 |
Sr (mp-95) | 0.0000 | 0.013 | 1 |
Yb (mp-71) | 0.0000 | 0.017 | 1 |
Fe (mp-13) | 0.0000 | 0.000 | 1 |
Dy (mp-10751) | 0.0000 | 0.147 | 1 |
La (mp-10023) | 0.0000 | 0.134 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv |
Final Energy/Atom-1.9038 eV |
Corrected Energy-1.9038 eV
Uncorrected energy = -1.9038 eV
Corrected energy = -1.9038 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)