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-1.546 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. |
Density3.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.856 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.
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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] |
---|---|---|---|---|
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.000 | 308.8 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.001 | 308.8 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.001 | 107.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.001 | 308.8 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.002 | 247.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.002 | 247.1 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.003 | 61.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.003 | 61.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.003 | 107.0 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.004 | 107.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.004 | 308.8 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.007 | 107.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.007 | 174.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.010 | 247.1 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.015 | 87.4 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.015 | 61.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.015 | 308.8 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.016 | 308.8 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.016 | 247.1 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.016 | 308.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.017 | 262.1 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.018 | 174.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.020 | 308.8 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.021 | 61.8 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.035 | 262.1 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.036 | 87.4 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.038 | 308.8 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.038 | 87.4 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.042 | 61.8 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.054 | 87.4 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 0.059 | 107.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.059 | 247.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.062 | 262.1 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.063 | 61.8 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.066 | 185.3 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.080 | 262.1 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.082 | 87.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.086 | 308.8 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.089 | 308.8 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.090 | 308.8 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.093 | 185.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.097 | 308.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.099 | 308.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 0.113 | 308.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.127 | 61.8 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.134 | 308.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.135 | 262.1 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 0.142 | 87.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 0.150 | 87.4 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.157 | 262.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
18 | 2 | 2 | 0 | 0 | 0 |
2 | 18 | 2 | 0 | 0 | 0 |
2 | 2 | 18 | 0 | 0 | 0 |
0 | 0 | 0 | 2 | 0 | 0 |
0 | 0 | 0 | 0 | 2 | 0 |
0 | 0 | 0 | 0 | 0 | 2 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
56.8 | -5.8 | -5.8 | 0 | 0 | 0 |
-5.8 | 56.8 | -5.8 | 0 | 0 | 0 |
-5.8 | -5.8 | 56.8 | 0 | 0 | 0 |
0 | 0 | 0 | 436.6 | 0 | 0 |
0 | 0 | 0 | 0 | 436.6 | 0 |
0 | 0 | 0 | 0 | 0 | 436.6 |
Shear Modulus GV5 GPa |
Bulk Modulus KV7 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR7 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH7 GPa |
Elastic Anisotropy2.13 |
Poisson's Ratio0.28 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.69 | 0.00 | -0.00 |
0.00 | 2.69 | -0.00 |
-0.00 | -0.00 | 2.69 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.11 | 0.00 | -0.00 |
0.00 | 6.11 | -0.00 |
-0.00 | -0.00 | 6.11 |
Polycrystalline dielectric constant
εpoly∞
2.69
|
Polycrystalline dielectric constant
εpoly
6.11
|
Refractive Index n1.64 |
Potentially ferroelectric?Unknown |
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 |
NiH (mp-24719) | 0.0000 | 0.000 | 2 |
AlO (mp-8023) | 0.0000 | 1.303 | 2 |
GdSb (mp-510403) | 0.0000 | 0.000 | 2 |
ZrN (mp-1352) | 0.0000 | 0.000 | 2 |
LiF (mp-1138) | 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 Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv I |
Final Energy/Atom-2.7556 eV |
Corrected Energy-5.8903 eV
Uncorrected energy = -5.5113 eV
Composition-based energy adjustment (-0.379 eV/atom x 1.0 atoms) = -0.3790 eV
Corrected energy = -5.8903 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)