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-1.574 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. |
Density3.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.090 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†
|
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.
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] |
---|---|---|---|---|
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.000 | 327.0 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.000 | 218.0 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.001 | 102.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.001 | 72.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.002 | 51.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.002 | 36.3 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.003 | 290.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.003 | 72.7 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.003 | 62.9 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.003 | 308.3 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.006 | 251.7 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.007 | 62.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.010 | 251.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.010 | 205.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.010 | 145.3 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.011 | 290.7 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.011 | 290.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.013 | 154.1 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.017 | 62.9 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.017 | 51.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.018 | 36.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.018 | 145.3 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.018 | 256.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.023 | 308.3 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.027 | 205.5 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.027 | 251.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.028 | 205.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.029 | 145.3 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 0.036 | 314.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.037 | 218.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.038 | 154.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.042 | 290.7 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.058 | 254.3 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.060 | 290.7 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.068 | 62.9 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.069 | 51.4 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 0.081 | 254.3 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.095 | 154.1 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.096 | 363.3 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.097 | 327.0 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 1> | 0.114 | 314.6 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.117 | 218.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 0.119 | 314.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.121 | 290.7 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.126 | 327.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.126 | 181.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.127 | 109.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.129 | 188.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.130 | 109.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.136 | 181.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
47 | 17 | 17 | 0 | 0 | 0 |
17 | 47 | 17 | 0 | 0 | 0 |
17 | 17 | 47 | 0 | 0 | 0 |
0 | 0 | 0 | 10 | 0 | 0 |
0 | 0 | 0 | 0 | 10 | 0 |
0 | 0 | 0 | 0 | 0 | 10 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
27 | -7.3 | -7.3 | 0 | 0 | 0 |
-7.3 | 27 | -7.3 | 0 | 0 | 0 |
-7.3 | -7.3 | 27 | 0 | 0 | 0 |
0 | 0 | 0 | 101 | 0 | 0 |
0 | 0 | 0 | 0 | 101 | 0 |
0 | 0 | 0 | 0 | 0 | 101 |
Shear Modulus GV12 GPa |
Bulk Modulus KV27 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR27 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH27 GPa |
Elastic Anisotropy0.18 |
Poisson's Ratio0.31 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.82 | -0.00 | 0.00 |
-0.00 | 2.82 | -0.00 |
0.00 | -0.00 | 2.82 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.30 | -0.00 | 0.00 |
-0.00 | 7.30 | -0.00 |
0.00 | -0.00 | 7.30 |
Polycrystalline dielectric constant
εpoly∞
2.82
|
Polycrystalline dielectric constant
εpoly
7.30
|
Refractive Index n1.68 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -3.058 | 27.542 | 1.085 | 6.840 | |||
pack_evans_james | -3.058 | 27.544 | 0.120 | 3.616 | |||
vinet | -3.058 | 27.523 | 1.106 | 5.544 | |||
tait | -3.058 | 27.522 | 0.122 | 5.768 | |||
birch_euler | -3.058 | 27.539 | 0.136 | 0.630 | |||
pourier_tarantola | -3.059 | 27.516 | 0.021 | 2.673 | |||
birch_lagrange | -3.060 | 27.532 | 0.079 | 6.280 | |||
murnaghan | -3.057 | 27.575 | 0.117 | 3.469 |
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 | 0.035 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
Mg6MnVO8 (mp-1031817) | 0.0187 | 0.040 | 4 |
CaMg6CdO8 (mp-1031705) | 0.0236 | 0.133 | 4 |
Mg6ZnCoO8 (mp-1032604) | 0.0148 | 0.023 | 4 |
Mg6ZnCuO8 (mp-1032598) | 0.0169 | 0.066 | 4 |
HgSe (mp-957) | 0.0000 | 0.160 | 2 |
NdTe (mp-570) | 0.0000 | 0.000 | 2 |
BaSe (mp-1253) | 0.0000 | 0.000 | 2 |
CdO (mp-1132) | 0.0000 | 0.000 | 2 |
YbSe (mp-286) | 0.0000 | 0.000 | 2 |
As (mp-10) | 0.0000 | 0.097 | 1 |
Sc (mp-1008681) | 0.0000 | 0.718 | 1 |
Ca (mp-10683) | 0.0000 | 0.399 | 1 |
C (mp-998866) | 0.0000 | 2.757 | 1 |
Sb (mp-133) | 0.0000 | 0.048 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Br |
Final Energy/Atom-3.0574 eV |
Corrected Energy-6.1148 eV
-6.1148 eV = -6.1148 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)