Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-1.765 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. |
Density2.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.763 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.000 | 27.3 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.002 | 47.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.004 | 331.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.004 | 116.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.007 | 142.1 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.008 | 246.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.010 | 218.7 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 0.013 | 218.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.016 | 331.5 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.017 | 218.7 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.019 | 191.4 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.019 | 77.3 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.022 | 300.8 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.023 | 246.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.024 | 116.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.024 | 218.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.025 | 309.3 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.026 | 142.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.026 | 142.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.027 | 109.4 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.028 | 116.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.031 | 246.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.041 | 142.1 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.043 | 218.7 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.045 | 309.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.049 | 27.3 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.049 | 309.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.049 | 38.7 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.055 | 164.1 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.055 | 232.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.058 | 109.4 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.060 | 246.1 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.060 | 348.0 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.067 | 142.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.067 | 154.7 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.068 | 189.4 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.074 | 300.8 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.078 | 246.1 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.080 | 348.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.081 | 109.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.083 | 154.7 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.083 | 189.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.084 | 309.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.085 | 136.7 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.089 | 246.1 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 1> | 0.100 | 236.8 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.104 | 246.1 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.106 | 348.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.106 | 218.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.106 | 348.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
140 | 42 | 42 | 0 | 0 | 0 |
42 | 140 | 42 | 0 | 0 | 0 |
42 | 42 | 140 | 0 | 0 | 0 |
0 | 0 | 0 | 54 | 0 | 0 |
0 | 0 | 0 | 0 | 54 | 0 |
0 | 0 | 0 | 0 | 0 | 54 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.3 | -1.9 | -1.9 | 0 | 0 | 0 |
-1.9 | 8.3 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 8.3 | 0 | 0 | 0 |
0 | 0 | 0 | 18.5 | 0 | 0 |
0 | 0 | 0 | 0 | 18.5 | 0 |
0 | 0 | 0 | 0 | 0 | 18.5 |
Shear Modulus GV52 GPa |
Bulk Modulus KV74 GPa |
Shear Modulus GR52 GPa |
Bulk Modulus KR74 GPa |
Shear Modulus GVRH52 GPa |
Bulk Modulus KVRH74 GPa |
Elastic Anisotropy0.01 |
Poisson's Ratio0.22 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.40 | -0.00 | -0.00 |
-0.00 | 5.40 | -0.00 |
-0.00 | -0.00 | 5.40 |
Dielectric Tensor εij (total) |
||
---|---|---|
16.02 | 0.00 | 0.00 |
0.00 | 16.02 | 0.00 |
0.00 | 0.00 | 16.02 |
Polycrystalline dielectric constant
εpoly∞
5.40
|
Polycrystalline dielectric constant
εpoly
16.02
|
Refractive Index n2.32 |
Potentially ferroelectric?False |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiNi6O6F (mp-765554) | 0.2658 | 0.060 | 4 |
Li2TiCrO4 (mp-773295) | 0.2736 | 0.085 | 4 |
LiNiOF (mp-765787) | 0.2509 | 0.041 | 4 |
LiNi4O4F (mp-765814) | 0.2638 | 0.066 | 4 |
Li2FeCuO4 (mp-773460) | 0.2552 | 0.045 | 4 |
HRh (mp-24722) | 0.0000 | 0.000 | 2 |
PuBi (mp-22879) | 0.0000 | 0.000 | 2 |
TbAs (mp-2640) | 0.0000 | 0.000 | 2 |
DyS (mp-2470) | 0.0000 | 0.000 | 2 |
InN (mp-20812) | 0.0000 | 0.210 | 2 |
KNaH2 (mp-1007637) | 0.0000 | 0.055 | 3 |
MnCdO2 (mp-763469) | 0.0000 | 0.053 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.035 | 3 |
CaCdO2 (mp-753287) | 0.0000 | 0.000 | 3 |
RbNaH2 (mp-999274) | 0.0000 | 0.105 | 3 |
As (mp-10) | 0.0000 | 0.107 | 1 |
Sc (mp-1008681) | 0.0000 | 0.716 | 1 |
C (mp-998866) | 0.0000 | 2.757 | 1 |
Ca (mp-10683) | 0.0000 | 0.396 | 1 |
Se (mp-7755) | 0.0000 | 0.181 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points60 |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv S |
Final Energy/Atom-4.2944 eV |
Corrected Energy-9.2523 eV
-9.2523 eV = -8.5888 eV (uncorrected energy) - 0.6635 eV (MP Anion Correction)
|
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)