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-2.631 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. |
Density2.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.606 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 MauguinP43n [218] |
HallP 4n 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 153.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 307.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 76.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 108.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 108.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 307.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 76.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 108.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 307.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 153.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 217.6 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 217.6 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 307.7 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 133.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 230.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 76.9 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 108.8 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 133.3 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 108.8 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 230.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 108.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 307.7 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 133.3 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 153.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 307.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 307.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 307.7 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 76.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 108.8 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 307.7 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 133.3 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 1> | 266.5 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 217.6 |
Si (mp-149) | <1 0 0> | <1 0 0> | 153.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 153.9 |
Au (mp-81) | <1 1 0> | <1 1 0> | 217.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 76.9 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 108.8 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 153.9 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 153.9 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 76.9 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 108.8 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 133.3 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 217.6 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 307.7 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 230.8 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 76.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 108.8 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 153.9 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 307.7 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.16403 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.16403 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.16403 |
Piezoelectric Modulus ‖eij‖max0.16403 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.66 | 0.00 | 0.00 |
0.00 | 2.66 | 0.00 |
0.00 | 0.00 | 2.66 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.73 | 0.00 | 0.00 |
0.00 | 5.73 | 0.00 |
0.00 | 0.00 | 5.73 |
Polycrystalline dielectric constant
εpoly∞
2.66
|
Polycrystalline dielectric constant
εpoly
5.73
|
Refractive Index n1.63 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn2SiO4 (mp-3789) | 0.4964 | 0.000 | 3 |
Li2CrO4 (mp-24920) | 0.4995 | 0.000 | 3 |
Li2BeF4 (mp-4622) | 0.5084 | 0.000 | 3 |
Li2SeO4 (mp-4855) | 0.5032 | 0.000 | 3 |
BC2N (mp-1078541) | 0.4946 | 0.638 | 3 |
Al6Cd4TeO12 (mp-9535) | 0.3297 | 0.000 | 4 |
Al6Cd4SO12 (mp-9203) | 0.2868 | 0.000 | 4 |
Ca4Al6SO12 (mp-8876) | 0.3837 | 0.000 | 4 |
Mg4P6SN12 (mp-6137) | 0.3215 | 0.000 | 4 |
Zn4P6SN12 (mp-15833) | 0.2484 | 0.000 | 4 |
Sm3S4 (mp-673636) | 0.6360 | 0.417 | 2 |
Cr3N4 (mp-1014558) | 0.6310 | 0.170 | 2 |
BN (mp-1077506) | 0.5769 | 0.302 | 2 |
SiC2 (mp-1019097) | 0.6075 | 0.562 | 2 |
Ge3N4 (mp-571281) | 0.6084 | 0.063 | 2 |
Be3Zn4Si3SO12 (mp-6856) | 0.2027 | 0.000 | 5 |
Li4Al3Si3ClO12 (mp-23648) | 0.1971 | 0.000 | 5 |
Li4Al3Ge3IO12 (mp-557456) | 0.1152 | 0.000 | 5 |
Li4Be3As3ClO12 (mp-560072) | 0.1480 | 0.000 | 5 |
Li4Al3Ge3ClO12 (mp-556886) | 0.1060 | 0.000 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.5571 | 0.003 | 6 |
C (mp-568410) | 0.6759 | 0.507 | 1 |
C (mp-1008374) | 0.5029 | 0.437 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Al Ge_d Br O |
Final Energy/Atom-6.3402 eV |
Corrected Energy-308.1358 eV
Uncorrected energy = -291.6478 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -308.1358 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)