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-0.215 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density1.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.143 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 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.
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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] |
---|---|---|---|---|
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.000 | 176.3 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.001 | 176.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.003 | 149.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.003 | 183.2 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.004 | 299.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.004 | 176.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.006 | 61.1 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.006 | 199.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.006 | 61.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.010 | 282.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.011 | 317.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.014 | 317.4 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.016 | 61.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.016 | 35.3 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.017 | 49.9 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.017 | 61.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.024 | 317.4 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.024 | 183.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.037 | 246.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.037 | 211.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 0.042 | 249.4 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.045 | 244.3 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.045 | 282.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.048 | 61.1 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.049 | 61.1 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.053 | 282.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.054 | 199.5 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.054 | 149.6 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.057 | 299.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.057 | 317.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 0.069 | 305.4 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.076 | 35.3 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.078 | 49.9 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.091 | 349.1 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.091 | 176.3 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 0.100 | 183.2 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.100 | 176.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.102 | 299.2 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.139 | 349.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.144 | 176.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.145 | 35.3 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.145 | 61.1 |
GaTe (mp-542812) | <1 0 -1> | <1 1 1> | 0.149 | 305.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.149 | 49.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.151 | 211.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.154 | 244.3 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.156 | 246.9 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.165 | 317.4 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.166 | 149.6 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.191 | 176.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
130 | 30 | 30 | 0 | 0 | 0 |
30 | 130 | 30 | 0 | 0 | 0 |
30 | 30 | 130 | 0 | 0 | 0 |
0 | 0 | 0 | 59 | 0 | 0 |
0 | 0 | 0 | 0 | 59 | 0 |
0 | 0 | 0 | 0 | 0 | 59 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.4 | -1.6 | -1.6 | 0 | 0 | 0 |
-1.6 | 8.4 | -1.6 | 0 | 0 | 0 |
-1.6 | -1.6 | 8.4 | 0 | 0 | 0 |
0 | 0 | 0 | 16.8 | 0 | 0 |
0 | 0 | 0 | 0 | 16.8 | 0 |
0 | 0 | 0 | 0 | 0 | 16.8 |
Shear Modulus GV56 GPa |
Bulk Modulus KV63 GPa |
Shear Modulus GR55 GPa |
Bulk Modulus KR63 GPa |
Shear Modulus GVRH55 GPa |
Bulk Modulus KVRH63 GPa |
Elastic Anisotropy0.04 |
Poisson's Ratio0.16 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.49018 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.49018 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.49018 |
Piezoelectric Modulus ‖eij‖max0.49018 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
15.26 | 0.00 | 0.00 |
0.00 | 15.26 | 0.00 |
0.00 | 0.00 | 15.26 |
Dielectric Tensor εij (total) |
||
---|---|---|
18.80 | 0.00 | 0.00 |
0.00 | 18.80 | 0.00 |
0.00 | 0.00 | 18.80 |
Polycrystalline dielectric constant
εpoly∞
15.26
|
Polycrystalline dielectric constant
εpoly
18.80
|
Refractive Index n3.91 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LuNiBi (mp-30457) | 0.0000 | 0.000 | 3 |
TmNiSb (mp-4025) | 0.0000 | 0.000 | 3 |
HoNiSb (mp-4174) | 0.0000 | 0.000 | 3 |
VFeSb (mp-10756) | 0.0000 | 0.444 | 3 |
ThSnPt (mp-19886) | 0.0000 | 0.000 | 3 |
NbH2 (mp-24154) | 0.0000 | 0.000 | 2 |
Ga2Au (mp-2776) | 0.0000 | 0.000 | 2 |
GdH2 (mp-24092) | 0.0000 | 0.000 | 2 |
Si2Ni (mp-2291) | 0.0000 | 0.000 | 2 |
TaH2 (mp-24723) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Al Si |
Final Energy/Atom-3.9082 eV |
Corrected Energy-11.7246 eV
-11.7246 eV = -11.7246 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)