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-2.445 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. |
Density2.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.062 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] |
---|---|---|---|
GaN (mp-804) | <1 1 0> | <1 1 0> | 173.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 122.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 173.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 173.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 122.5 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 173.2 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 173.2 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 245.0 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 122.5 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 173.2 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 122.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 245.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 173.2 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 122.5 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 173.2 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 122.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 122.5 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 122.5 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 173.2 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 173.2 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 173.2 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 173.2 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 122.5 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 245.0 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 122.5 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 122.5 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 245.0 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 122.5 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 173.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
33 | -10 | -10 | 0 | 0 | 0 |
-10 | 33 | -10 | 0 | 0 | 0 |
-10 | -10 | 33 | 0 | 0 | 0 |
0 | 0 | 0 | 3 | 0 | 0 |
0 | 0 | 0 | 0 | 3 | 0 |
0 | 0 | 0 | 0 | 0 | 3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
40.4 | 17.0 | 17.0 | -0.0 | -0.0 | 0.0 |
17.0 | 40.4 | 17.0 | -0.0 | -0.0 | 0.0 |
17.0 | 17.0 | 40.4 | -0.0 | -0.0 | 0.0 |
-0.0 | -0.0 | -0.0 | 286.4 | 0.0 | -0.0 |
-0.0 | -0.0 | -0.0 | 0.0 | 286.4 | -0.0 |
0.0 | 0.0 | 0.0 | -0.0 | -0.0 | 286.4 |
Shear Modulus GV11 GPa |
Bulk Modulus KV4 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR4 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH4 GPa |
Elastic Anisotropy5.14 |
Poisson's Ratio-0.06 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cs3CeF6 (mp-632715) | 0.0685 | 0.000 | 3 |
K3WF6 (mp-555403) | 0.0658 | 0.000 | 3 |
K3MoF6 (mp-553896) | 0.0373 | 0.000 | 3 |
K3MoF6 (mp-642159) | 0.0315 | 0.000 | 3 |
CsTlF3 (mp-1078203) | 0.0206 | 0.000 | 3 |
NaTl2GaF6 (mp-989561) | 0.0001 | 0.000 | 4 |
Cs2RbInBr6 (mp-996941) | 0.0002 | 0.000 | 4 |
Ba2NaReO6 (mp-6798) | 0.0079 | 0.000 | 4 |
KRb2MoF6 (mp-554168) | 0.0002 | 0.000 | 4 |
KTl2MoF6 (mp-560959) | 0.0037 | 0.000 | 4 |
Ca3Sb2 (mp-1013546) | 0.5667 | 0.421 | 2 |
Ba3Sb2 (mp-1013582) | 0.5667 | 0.409 | 2 |
Fe4N (mp-535) | 0.5667 | 0.070 | 2 |
Ca3Bi2 (mp-1013735) | 0.5667 | 0.366 | 2 |
Sr3Sb2 (mp-1013583) | 0.5667 | 0.381 | 2 |
Ba16Tb8Nb5(SnO16)3 (mp-677468) | 0.3717 | 0.012 | 5 |
K2NaNb(OF2)2 (mp-684816) | 0.2777 | 0.089 | 5 |
BaSrLaBiO6 (mp-40802) | 0.3095 | 0.290 | 5 |
BaLiLaTeO6 (mp-40189) | 0.3805 | 0.031 | 5 |
Ba20Y10Cu(Ru3O20)3 (mp-686442) | 0.2848 | 0.006 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv K_sv Sc_sv Cl |
Final Energy/Atom-4.1209 eV |
Corrected Energy-44.8928 eV
Uncorrected energy = -41.2088 eV
Composition-based energy adjustment (-0.614 eV/atom x 6.0 atoms) = -3.6840 eV
Corrected energy = -44.8928 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)