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-1.024 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. |
Density2.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.140 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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 1 0> | 287.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 271.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 67.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 95.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 271.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 135.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 95.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 271.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 67.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 287.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 191.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 67.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 95.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 271.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 287.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 95.8 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 117.4 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 117.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 271.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 191.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 67.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 95.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 135.5 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 191.7 |
C (mp-66) | <1 0 0> | <1 1 0> | 191.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 287.5 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 135.5 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 287.5 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 203.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 287.5 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 203.3 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 271.1 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 95.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 67.8 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 287.5 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 271.1 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 191.7 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 95.8 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 135.5 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 95.8 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 191.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 191.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 271.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 287.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 67.8 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 271.1 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 0> | 287.5 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 287.5 |
Si (mp-149) | <1 0 0> | <1 0 0> | 271.1 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 271.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
37 | 22 | 22 | 0 | 0 | 0 |
22 | 37 | 22 | 0 | 0 | 0 |
22 | 22 | 37 | 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) |
|||||
---|---|---|---|---|---|
48.6 | -18.1 | -18.1 | 0 | 0 | 0 |
-18.1 | 48.6 | -18.1 | 0 | 0 | 0 |
-18.1 | -18.1 | 48.6 | 0 | 0 | 0 |
0 | 0 | 0 | 97.2 | 0 | 0 |
0 | 0 | 0 | 0 | 97.2 | 0 |
0 | 0 | 0 | 0 | 0 | 97.2 |
Shear Modulus GV9 GPa |
Bulk Modulus KV27 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR27 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH27 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.35 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.47 | 0.00 | -0.00 |
0.00 | 3.48 | 0.00 |
-0.00 | 0.00 | 3.48 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.22 | 0.00 | -0.00 |
0.00 | 6.22 | 0.00 |
-0.00 | 0.00 | 6.22 |
Polycrystalline dielectric constant
εpoly∞
3.48
|
Polycrystalline dielectric constant
εpoly
6.22
|
Refractive Index n1.86 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgCuBi (mp-30449) | 0.0000 | 0.041 | 3 |
HoBiPt (mp-30455) | 0.0000 | 0.000 | 3 |
YNiBi (mp-30460) | 0.0000 | 0.000 | 3 |
ZrNiBi (mp-31452) | 0.0000 | 0.071 | 3 |
VCoSb (mp-4076) | 0.0000 | 0.006 | 3 |
AcH2 (mp-24147) | 0.0000 | 0.000 | 2 |
DyH2 (mp-24151) | 0.0000 | 0.000 | 2 |
PbF2 (mp-315) | 0.0000 | 0.000 | 2 |
Na2O (mp-2352) | 0.0000 | 0.000 | 2 |
UN2 (mp-1776) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Te |
Final Energy/Atom-2.8121 eV |
Corrected Energy-8.4362 eV
-8.4362 eV = -8.4362 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)