Final Magnetic Moment0.001 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-1.097 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. |
Density2.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.093 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 240.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 300.9 |
BN (mp-984) | <0 0 1> | <1 1 1> | 104.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 180.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 255.3 |
Si (mp-149) | <1 1 0> | <1 1 0> | 85.1 |
Si (mp-149) | <1 0 0> | <1 0 0> | 60.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 85.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 60.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 85.1 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 300.9 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 255.3 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 85.1 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 60.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 255.3 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 240.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 255.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 300.9 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 85.1 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 60.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 255.3 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 104.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 300.9 |
BN (mp-984) | <1 0 0> | <1 1 0> | 255.3 |
BN (mp-984) | <1 1 0> | <1 1 0> | 170.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 170.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 255.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 300.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 300.9 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 60.2 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 300.9 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 255.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 255.3 |
C (mp-48) | <1 0 0> | <1 1 0> | 170.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 170.2 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 300.9 |
BN (mp-984) | <1 1 1> | <1 0 0> | 240.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 240.7 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 300.9 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 300.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 300.9 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 300.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 300.9 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 240.7 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 300.9 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 255.3 |
C (mp-48) | <0 0 1> | <1 0 0> | 300.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 300.9 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 255.3 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 300.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
29 | 10 | 10 | 0 | 0 | 0 |
10 | 29 | 10 | 0 | 0 | 0 |
10 | 10 | 29 | 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) |
|||||
---|---|---|---|---|---|
42 | -10.7 | -10.7 | 0 | 0 | 0 |
-10.7 | 42 | -10.7 | 0 | 0 | 0 |
-10.7 | -10.7 | 42 | 0 | 0 | 0 |
0 | 0 | 0 | 133.6 | 0 | 0 |
0 | 0 | 0 | 0 | 133.6 | 0 |
0 | 0 | 0 | 0 | 0 | 133.6 |
Shear Modulus GV8 GPa |
Bulk Modulus KV16 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR16 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH16 GPa |
Elastic Anisotropy0.07 |
Poisson's Ratio0.28 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.30 | -0.00 | -0.00 |
-0.00 | 3.30 | 0.00 |
-0.00 | 0.00 | 3.30 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.37 | -0.00 | -0.00 |
-0.00 | 6.38 | 0.00 |
-0.00 | 0.00 | 6.38 |
Polycrystalline dielectric constant
εpoly∞
3.30
|
Polycrystalline dielectric constant
εpoly
6.38
|
Refractive Index n1.82 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TaSbRu (mp-31454) | 0.0000 | 0.000 | 3 |
MnSbAu (mp-5944) | 0.0000 | 0.115 | 3 |
CdSbAu (mp-16246) | 0.0000 | 0.011 | 3 |
MgSbPt (mp-10184) | 0.0000 | 0.000 | 3 |
GdSbPt (mp-11839) | 0.0000 | 0.000 | 3 |
SiO2 (mp-10064) | 0.0000 | 1.272 | 2 |
In2Au (mp-22154) | 0.0000 | 0.000 | 2 |
CeO2 (mp-20194) | 0.0000 | 0.000 | 2 |
PaO2 (mp-2364) | 0.0000 | 0.000 | 2 |
PrO2 (mp-1302) | 0.0000 | 0.084 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Se |
Final Energy/Atom-3.0022 eV |
Corrected Energy-9.4785 eV
Uncorrected energy = -9.0065 eV
Composition-based energy adjustment (-0.472 eV/atom x 1.0 atoms) = -0.4720 eV
Corrected energy = -9.4785 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)