Final Magnetic Moment0.930 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.462 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. |
Density5.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 1> | 109.6 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 316.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 63.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 89.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 316.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 253.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 316.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 178.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 126.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 89.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 63.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 316.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 63.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 89.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 316.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 316.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 316.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 253.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 253.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 178.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 316.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 268.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 189.8 |
BN (mp-984) | <1 0 1> | <1 1 0> | 178.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 316.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 316.3 |
Al (mp-134) | <1 1 0> | <1 0 0> | 316.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 189.8 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 178.9 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 268.4 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 268.4 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 189.8 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 253.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 316.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 63.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 89.5 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 63.3 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 89.5 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 109.6 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 63.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 89.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 63.3 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 316.3 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 253.0 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 316.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 253.0 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 316.3 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 63.3 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 89.5 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 316.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
163 | 33 | 33 | 0 | 0 | 0 |
33 | 163 | 33 | 0 | 0 | 0 |
33 | 33 | 163 | 0 | 0 | 0 |
0 | 0 | 0 | 46 | 0 | 0 |
0 | 0 | 0 | 0 | 46 | 0 |
0 | 0 | 0 | 0 | 0 | 46 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.6 | -1.1 | -1.1 | 0 | 0 | 0 |
-1.1 | 6.6 | -1.1 | 0 | 0 | 0 |
-1.1 | -1.1 | 6.6 | 0 | 0 | 0 |
0 | 0 | 0 | 21.8 | 0 | 0 |
0 | 0 | 0 | 0 | 21.8 | 0 |
0 | 0 | 0 | 0 | 0 | 21.8 |
Shear Modulus GV54 GPa |
Bulk Modulus KV76 GPa |
Shear Modulus GR52 GPa |
Bulk Modulus KR76 GPa |
Shear Modulus GVRH53 GPa |
Bulk Modulus KVRH76 GPa |
Elastic Anisotropy0.15 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbNi4Au (mp-1024977) | 0.0000 | 0.040 | 3 |
TmInCu4 (mp-1024957) | 0.0028 | 0.000 | 3 |
GdNi4Au (mp-1077131) | 0.0027 | 0.855 | 3 |
YbCu4Au (mp-1077165) | 0.0028 | 0.000 | 3 |
GdInCu4 (mp-1077293) | 0.0009 | 0.000 | 3 |
YbCo2 (mp-281) | 0.0000 | 0.048 | 2 |
SrPt2 (mp-1349) | 0.0000 | 0.000 | 2 |
NpRu2 (mp-1036) | 0.0000 | 0.163 | 2 |
EuPd2 (mp-1854) | 0.0000 | 0.000 | 2 |
YIr2 (mp-2762) | 0.0000 | 0.000 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Al |
Final Energy/Atom-4.9364 eV |
Corrected Energy-29.6186 eV
Uncorrected energy = -29.6186 eV
Corrected energy = -29.6186 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)