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-2.732 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. |
Density5.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.475 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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 79.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 112.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 112.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 79.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 158.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 238.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 79.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 317.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 112.4 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 137.7 |
BN (mp-984) | <0 0 1> | <1 1 0> | 224.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 238.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 137.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 238.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 317.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 317.9 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 238.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 317.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 317.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 317.9 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 137.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 317.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 158.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 79.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 79.5 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 317.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 112.4 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 224.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 158.9 |
Au (mp-81) | <1 1 0> | <1 1 0> | 224.8 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 79.5 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 112.4 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 158.9 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 238.4 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 158.9 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 79.5 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 112.4 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 158.9 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 317.9 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 112.4 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 317.9 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 238.4 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 224.8 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 79.5 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 112.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
53 | 16 | 16 | 0 | 0 | 0 |
16 | 53 | 16 | 0 | 0 | 0 |
16 | 16 | 53 | 0 | 0 | 0 |
0 | 0 | 0 | 32 | 0 | 0 |
0 | 0 | 0 | 0 | 32 | 0 |
0 | 0 | 0 | 0 | 0 | 32 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
22.0 | -5.2 | -5.2 | -0.0 | 0.0 | 0.0 |
-5.2 | 22.0 | -5.2 | 0.0 | -0.0 | -0.0 |
-5.2 | -5.2 | 22.0 | 0.0 | 0.0 | 0.0 |
-0.0 | 0.0 | 0.0 | 31.5 | 0.0 | 0.0 |
0.0 | -0.0 | 0.0 | 0.0 | 31.5 | 0.0 |
0.0 | -0.0 | 0.0 | 0.0 | 0.0 | 31.5 |
Shear Modulus GV26 GPa |
Bulk Modulus KV29 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR29 GPa |
Shear Modulus GVRH25 GPa |
Bulk Modulus KVRH29 GPa |
Elastic Anisotropy0.37 |
Poisson's Ratio0.16 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.55 | 0.00 | -0.00 |
0.00 | 2.55 | -0.00 |
-0.00 | -0.00 | 2.55 |
Dielectric Tensor εij (total) |
||
---|---|---|
16.44 | 0.00 | 0.00 |
0.00 | 16.44 | -0.00 |
0.00 | -0.00 | 16.44 |
Polycrystalline dielectric constant
εpoly∞
2.55
|
Polycrystalline dielectric constant
εpoly
16.44
|
Refractive Index n1.60 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsAuCl3 (mp-23026) | 0.0099 | 0.071 | 3 |
KCuF3 (mp-5566) | 0.0102 | 0.000 | 3 |
YbAlO3 (mp-758371) | 0.0107 | 0.000 | 3 |
CeAlO3 (mp-1000487) | 0.0106 | 0.015 | 3 |
BaIrO3 (mp-5660) | 0.0110 | 0.143 | 3 |
Rb2LiTlCl6 (mp-989579) | 0.0069 | 0.016 | 4 |
La2TcNiO6 (mp-1087477) | 0.0005 | 0.155 | 4 |
Cs2AgBiBr6 (mp-1078250) | 0.0041 | 0.001 | 4 |
Cs2AgBiCl6 (mp-1078258) | 0.0031 | 0.000 | 4 |
Cs2NaLaCl6 (mp-1080017) | 0.0000 | 0.004 | 4 |
Ba3Bi2 (mp-1013736) | 0.0127 | 0.388 | 2 |
Nd2O3 (mp-33029) | 0.0127 | 0.929 | 2 |
Fe4P (mp-20885) | 0.0114 | 0.686 | 2 |
Sr3As2 (mp-1013559) | 0.0127 | 0.367 | 2 |
Ni4O (mp-1094082) | 0.0127 | 1.732 | 2 |
BaLaMgBiO6 (mp-41414) | 0.0369 | 0.096 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0617 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0549 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0285 | 0.247 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0436 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7363 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Li_sv Tl_d F |
Final Energy/Atom-4.1903 eV |
Corrected Energy-44.6747 eV
Uncorrected energy = -41.9027 eV
Composition-based energy adjustment (-0.462 eV/atom x 6.0 atoms) = -2.7720 eV
Corrected energy = -44.6747 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)