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-2.249 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. |
Density1.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.045 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] |
---|---|---|---|---|
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.000 | 70.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.000 | 283.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.002 | 81.8 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.002 | 70.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.002 | 231.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.002 | 163.6 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.003 | 327.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.005 | 70.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.008 | 231.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.008 | 327.2 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.009 | 173.5 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.009 | 283.4 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.010 | 212.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.010 | 81.8 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.012 | 327.2 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.012 | 212.5 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.012 | 173.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.013 | 163.6 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.013 | 245.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.016 | 327.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.016 | 286.3 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.021 | 163.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.024 | 163.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.024 | 115.7 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.025 | 212.5 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.025 | 245.4 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.026 | 173.5 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.029 | 212.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.036 | 163.6 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.037 | 283.4 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.041 | 173.5 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.043 | 283.4 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.044 | 173.5 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.048 | 163.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.050 | 163.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.052 | 173.5 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.052 | 327.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.058 | 173.5 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.060 | 286.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.060 | 286.3 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 0.066 | 231.4 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.073 | 173.5 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 0.076 | 283.4 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 0.078 | 204.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.078 | 81.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.081 | 327.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.083 | 141.7 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.090 | 283.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.094 | 81.8 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.095 | 204.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
36 | 6 | 6 | 0 | 0 | 0 |
6 | 36 | 6 | 0 | 0 | 0 |
6 | 6 | 36 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
29.5 | -4.2 | -4.2 | 0 | 0 | 0 |
-4.2 | 29.5 | -4.2 | 0 | 0 | 0 |
-4.2 | -4.2 | 29.5 | 0 | 0 | 0 |
0 | 0 | 0 | 149.8 | 0 | 0 |
0 | 0 | 0 | 0 | 149.8 | 0 |
0 | 0 | 0 | 0 | 0 | 149.8 |
Shear Modulus GV10 GPa |
Bulk Modulus KV16 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR16 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH16 GPa |
Elastic Anisotropy0.80 |
Poisson's Ratio0.26 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.28 | -0.00 | 0.00 |
-0.00 | 2.28 | 0.00 |
0.00 | 0.00 | 2.28 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.58 | -0.00 | 0.00 |
-0.00 | 5.58 | 0.00 |
0.00 | 0.00 | 5.58 |
Polycrystalline dielectric constant
εpoly∞
2.28
|
Polycrystalline dielectric constant
εpoly
5.58
|
Refractive Index n1.51 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -3.431 | 32.616 | 0.907 | 7.386 | |||
pack_evans_james | -3.431 | 32.618 | 0.100 | 3.799 | |||
vinet | -3.432 | 32.591 | 0.927 | 5.828 | |||
tait | -3.431 | 32.592 | 0.102 | 5.957 | |||
birch_euler | -3.431 | 32.610 | 0.114 | 0.819 | |||
pourier_tarantola | -3.432 | 32.582 | 0.018 | 2.851 | |||
birch_lagrange | -3.434 | 32.608 | 0.066 | 6.401 | |||
murnaghan | -3.431 | 32.656 | 0.098 | 3.645 |
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 |
TiH (mp-1060435) | 0.0000 | 0.044 | 2 |
USe (mp-911057) | 0.0000 | 0.146 | 2 |
TcC (mp-1009876) | 0.0000 | 0.650 | 2 |
TcC (mp-1009837) | 0.0000 | 0.650 | 2 |
MgCd (mp-1039157) | 0.0000 | 0.249 | 2 |
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 |
Na (mp-1093989) | 0.0000 | 1.074 | 1 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Cl |
Final Energy/Atom-3.4307 eV |
Corrected Energy-7.4754 eV
Uncorrected energy = -6.8614 eV
Composition-based energy adjustment (-0.614 eV/atom x 1.0 atoms) = -0.6140 eV
Corrected energy = -7.4754 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)