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-0.220 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.259 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. |
Density5.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCdAs |
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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|
BN (mp-984) | <0 0 1> | <1 0 0> | 263.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 263.1 |
BN (mp-984) | <1 1 0> | <1 1 1> | 65.1 |
BN (mp-984) | <1 1 1> | <1 0 0> | 263.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 195.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 187.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 150.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 212.6 |
Al (mp-134) | <1 1 1> | <1 1 1> | 195.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 318.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 130.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 225.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 195.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 338.2 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 212.6 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 300.6 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 263.1 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 187.9 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 187.9 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 159.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 75.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 106.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 37.6 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 53.1 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 187.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 187.9 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 263.1 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 263.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 159.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 195.3 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 187.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 187.9 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 318.9 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 150.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 37.6 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 53.1 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 65.1 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 260.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 37.6 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 53.1 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 65.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 187.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 187.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 265.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 318.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 150.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 187.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 263.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 318.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 338.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
25 | 51 | 51 | 0 | 0 | 0 |
51 | 25 | 51 | 0 | 0 | 0 |
51 | 51 | 25 | 0 | 0 | 0 |
0 | 0 | 0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-22.9 | 15.4 | 15.4 | 0 | 0 | 0 |
15.4 | -22.9 | 15.4 | 0 | 0 | 0 |
15.4 | 15.4 | -22.9 | 0 | 0 | 0 |
0 | 0 | 0 | 188 | 0 | 0 |
0 | 0 | 0 | 0 | 188 | 0 |
0 | 0 | 0 | 0 | 0 | 188 |
Shear Modulus GV-2 GPa |
Bulk Modulus KV43 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR43 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH43 GPa |
Elastic Anisotropy-5.83 |
Poisson's Ratio0.44 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrScBe (mp-631468) | 0.0000 | 1.368 | 3 |
CdIrRu (mp-631388) | 0.0000 | 0.697 | 3 |
LiIrRh (mp-631269) | 0.0000 | 0.796 | 3 |
TiGePt (mp-1008680) | 0.0000 | 0.000 | 3 |
HoNiBi (mp-1018139) | 0.0000 | 0.000 | 3 |
Mn2Ge (mp-1008920) | 0.0000 | 0.245 | 2 |
OsN2 (mp-1008826) | 0.0000 | 0.788 | 2 |
Ti2Sn (mp-1008688) | 0.0000 | 0.601 | 2 |
Ca2Si (mp-1009733) | 0.0000 | 0.013 | 2 |
PuO2 (mp-906948) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cd As |
Final Energy/Atom-2.7167 eV |
Corrected Energy-8.1502 eV
-8.1502 eV = -8.1502 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)