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-2.107 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density2.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCl |
Band Gap6.395 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.000 | 46.0 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.000 | 132.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.000 | 239.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.000 | 337.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.000 | 239.0 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.000 | 337.9 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.000 | 106.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.000 | 150.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.000 | 183.9 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.001 | 183.9 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.001 | 150.2 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.001 | 183.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.003 | 132.8 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.004 | 321.9 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.004 | 321.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.005 | 132.8 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.005 | 150.2 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.005 | 321.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.007 | 132.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.008 | 132.8 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.009 | 183.9 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.009 | 183.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.012 | 46.0 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 0.012 | 212.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.016 | 112.6 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.017 | 225.3 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 0.017 | 112.6 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.021 | 183.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.021 | 183.9 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.026 | 46.0 |
Te2W (mp-22693) | <1 1 1> | <1 1 1> | 0.027 | 229.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.032 | 150.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.032 | 132.8 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.033 | 337.9 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.034 | 337.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.035 | 185.9 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.036 | 239.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.036 | 112.6 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 0.041 | 150.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.041 | 239.0 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.044 | 26.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.045 | 212.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.045 | 138.0 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.045 | 239.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.045 | 212.4 |
Au (mp-81) | <1 1 1> | <1 1 0> | 0.046 | 150.2 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.046 | 37.5 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.048 | 337.9 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.048 | 300.4 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 1> | 0.051 | 321.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
54 | 21 | 21 | 0 | 0 | 0 |
21 | 54 | 21 | 0 | 0 | 0 |
21 | 21 | 54 | 0 | 0 | 0 |
0 | 0 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 25 | 0 |
0 | 0 | 0 | 0 | 0 | 25 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
23.7 | -6.6 | -6.6 | 0 | 0 | 0 |
-6.6 | 23.7 | -6.6 | 0 | 0 | 0 |
-6.6 | -6.6 | 23.7 | 0 | 0 | 0 |
0 | 0 | 0 | 40.2 | 0 | 0 |
0 | 0 | 0 | 0 | 40.2 | 0 |
0 | 0 | 0 | 0 | 0 | 40.2 |
Shear Modulus GV22 GPa |
Bulk Modulus KV32 GPa |
Shear Modulus GR21 GPa |
Bulk Modulus KR32 GPa |
Shear Modulus GVRH21 GPa |
Bulk Modulus KVRH32 GPa |
Elastic Anisotropy0.21 |
Poisson's Ratio0.23 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -3.688 | 17.152 | 1.793 | 5.942 | |||
pack_evans_james | -3.688 | 17.153 | 0.199 | 3.317 | |||
vinet | -3.689 | 17.143 | 1.823 | 5.065 | |||
tait | -3.688 | 17.141 | 0.201 | 5.451 | |||
birch_euler | -3.688 | 17.151 | 0.225 | 0.323 | |||
pourier_tarantola | -3.689 | 17.140 | 0.034 | 2.360 | |||
birch_lagrange | -3.691 | 17.150 | 0.128 | 6.012 | |||
murnaghan | -3.688 | 17.169 | 0.194 | 3.194 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.039 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
NpTe (mp-807) | 0.0000 | 0.041 | 2 |
TbN (mp-2117) | 0.0000 | 0.000 | 2 |
UTe (mp-2269) | 0.0000 | 0.105 | 2 |
CeP (mp-2154) | 0.0000 | 0.000 | 2 |
NdS (mp-1748) | 0.0000 | 0.000 | 2 |
As (mp-10) | 0.0000 | 0.126 | 1 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.393 | 1 |
C (mp-998866) | 0.0000 | 2.763 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cl |
Final Energy/Atom-3.6882 eV |
Corrected Energy-7.3763 eV
-7.3763 eV = -7.3763 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)