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-2.228 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. |
Density3.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.740 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 |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 285.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 214.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 285.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 214.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 142.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 101.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 285.8 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 247.5 |
Al (mp-134) | <1 0 0> | <1 1 1> | 247.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 214.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 142.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 285.8 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 202.1 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 202.1 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 285.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 71.4 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 101.0 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 123.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 71.4 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 101.0 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 123.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 285.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 285.8 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 285.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 71.4 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 101.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 71.4 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 101.0 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 285.8 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 214.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 142.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 101.0 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 285.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 123.8 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 285.8 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 285.8 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 285.8 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 123.8 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 71.4 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 285.8 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 214.3 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 285.8 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 285.8 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 202.1 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 285.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
59 | 19 | 19 | 0 | 0 | 0 |
19 | 59 | 19 | 0 | 0 | 0 |
19 | 19 | 59 | 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) |
|||||
---|---|---|---|---|---|
20.2 | -4.9 | -4.9 | 0 | 0 | 0 |
-4.9 | 20.2 | -4.9 | 0 | 0 | 0 |
-4.9 | -4.9 | 20.2 | 0 | 0 | 0 |
0 | 0 | 0 | -753 | 0 | 0 |
0 | 0 | 0 | 0 | -753 | 0 |
0 | 0 | 0 | 0 | 0 | -753 |
Shear Modulus GV7 GPa |
Bulk Modulus KV32 GPa |
Shear Modulus GR-2 GPa |
Bulk Modulus KR32 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH32 GPa |
Elastic Anisotropy-20.44 |
Poisson's Ratio0.46 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.27 | 0.00 | -0.00 |
0.00 | 2.27 | -0.00 |
-0.00 | -0.00 | 2.27 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.18 | 0.00 | -0.00 |
0.00 | 4.18 | -0.00 |
-0.00 | -0.00 | 4.18 |
Polycrystalline dielectric constant
εpoly∞
2.27
|
Polycrystalline dielectric constant
εpoly
4.18
|
Refractive Index n1.51 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AgPF6 (mp-34418) | 0.2740 | 0.000 | 3 |
NaTeO6 (mp-1079529) | 0.3622 | 0.592 | 3 |
NaAsF6 (mp-1087215) | 0.1799 | 0.002 | 3 |
NaPF6 (mp-10474) | 0.0807 | 0.000 | 3 |
NaPH6 (mp-1094092) | 0.2308 | 0.098 | 3 |
FePb2(CN)6 (mp-21239) | 0.7234 | 0.127 | 4 |
RhF6 (mp-1025250) | 0.3986 | 0.000 | 2 |
RuF6 (mp-1025168) | 0.3702 | 0.005 | 2 |
ReF6 (mp-1025374) | 0.4025 | 0.000 | 2 |
TcF6 (mp-1025373) | 0.3806 | 0.000 | 2 |
MoF6 (mp-558836) | 0.4773 | 0.005 | 2 |
Rb2NaCr(CN)6 (mp-17509) | 0.7358 | 0.155 | 5 |
Rb2NaMn(CN)6 (mp-505659) | 0.7500 | 0.143 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag As F |
Final Energy/Atom-4.2297 eV |
Corrected Energy-33.8377 eV
-33.8377 eV = -33.8377 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)