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-0.377 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. |
Density0.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap7.638 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 MauguinI43m [217] |
HallI 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.000 | 139.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.000 | 171.4 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.000 | 123.7 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.000 | 197.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.000 | 197.9 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.000 | 123.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.000 | 139.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.000 | 171.4 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.000 | 299.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.000 | 24.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.000 | 222.6 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.000 | 35.0 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.000 | 123.7 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.000 | 139.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.000 | 272.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.000 | 171.4 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.000 | 171.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.000 | 173.2 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.000 | 272.1 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 0.000 | 173.2 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.000 | 299.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.000 | 279.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.000 | 222.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.000 | 123.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.001 | 222.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.001 | 314.8 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.001 | 222.6 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 0.001 | 279.9 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 0.001 | 279.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.001 | 70.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.001 | 70.0 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.001 | 171.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.001 | 222.6 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.001 | 279.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.001 | 321.6 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.001 | 279.9 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 0.001 | 139.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.001 | 98.9 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.001 | 104.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.001 | 123.7 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.001 | 173.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 0.001 | 139.9 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.001 | 148.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.001 | 197.9 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.001 | 123.7 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.001 | 222.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.001 | 104.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.001 | 70.0 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.001 | 222.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.001 | 272.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
1 | 1 | 1 | 0 | 0 | 0 |
1 | 1 | 1 | 0 | 0 | 0 |
1 | 1 | 1 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3985.4 | -1824.4 | -1824.4 | 0 | 0 | 0 |
-1824.4 | 3985.4 | -1824.4 | 0 | 0 | 0 |
-1824.4 | -1824.4 | 3985.4 | 0 | 0 | 0 |
0 | 0 | 0 | 891.4 | 0 | 0 |
0 | 0 | 0 | 0 | 891.4 | 0 |
0 | 0 | 0 | 0 | 0 | 891.4 |
Shear Modulus GV1 GPa |
Bulk Modulus KV1 GPa |
Shear Modulus GR0 GPa |
Bulk Modulus KR1 GPa |
Shear Modulus GVRH0 GPa |
Bulk Modulus KVRH1 GPa |
Elastic Anisotropy13.33 |
Poisson's Ratio0.30 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.00354 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.00354 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.00354 |
Piezoelectric Modulus ‖eij‖max0.00354 C/m2 |
Crystallographic Direction vmax |
---|
-2.00000 |
1.00000 |
2.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.65 | 0.00 | 0.00 |
0.00 | 1.65 | 0.00 |
0.00 | 0.00 | 1.65 |
Dielectric Tensor εij (total) |
||
---|---|---|
1.66 | 0.00 | 0.00 |
0.00 | 1.66 | 0.00 |
0.00 | 0.00 | 1.66 |
Polycrystalline dielectric constant
εpoly∞
1.65
|
Polycrystalline dielectric constant
εpoly
1.66
|
Refractive Index n1.28 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H4BrN (mp-23675) | 0.5096 | 0.000 | 3 |
H4BrN (mp-36248) | 0.5074 | 0.011 | 3 |
H4IN (mp-643062) | 0.4265 | 0.000 | 3 |
CCl3F (mp-23071) | 0.5305 | 0.012 | 3 |
BNF8 (mp-4674) | 0.5397 | 0.000 | 3 |
BP(IBr)3 (mp-567433) | 0.5387 | 0.000 | 4 |
SiC(ClF)3 (mp-554491) | 0.6253 | 0.311 | 4 |
KBCF6 (mp-559721) | 0.6645 | 0.200 | 4 |
H4NClO4 (mp-698084) | 0.6753 | 0.350 | 4 |
CsB(CF4)2 (mp-505375) | 0.6777 | 0.288 | 4 |
SiI4 (mp-635441) | 0.2857 | 0.000 | 2 |
TiCl4 (mp-30092) | 0.2872 | 0.000 | 2 |
SiH4 (mp-23739) | 0.2877 | 0.005 | 2 |
SiBr4 (mp-574086) | 0.2858 | 0.000 | 2 |
CF4 (mp-1167) | 0.2466 | 0.000 | 2 |
H24C8S(NO2)2 (mp-707249) | 0.5775 | 0.143 | 5 |
H10C3NClO4 (mp-554570) | 0.7210 | 0.586 | 5 |
H12C4NClO4 (mp-24767) | 0.5597 | 0.554 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H C |
Final Energy/Atom-4.8143 eV |
Corrected Energy-24.0715 eV
-24.0715 eV = -24.0715 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)