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-0.440 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. |
Density8.25 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 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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <1 1 1> | 0.000 | 68.5 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.001 | 68.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.001 | 68.5 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.001 | 356.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.004 | 39.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.004 | 55.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.004 | 68.5 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.006 | 197.8 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.007 | 274.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.007 | 274.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.008 | 158.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 0.019 | 274.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.021 | 316.5 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.032 | 316.5 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.049 | 274.1 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.050 | 205.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.056 | 167.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.057 | 205.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.063 | 356.0 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.063 | 167.8 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.064 | 55.9 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.065 | 205.5 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.066 | 68.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.075 | 316.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.081 | 316.5 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.096 | 158.2 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.103 | 223.8 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.103 | 279.7 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 1> | 0.106 | 274.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.111 | 158.2 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.115 | 356.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.116 | 316.5 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.122 | 274.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.135 | 79.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.142 | 356.0 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.148 | 335.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.171 | 316.5 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.176 | 335.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.181 | 316.5 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 0.182 | 197.8 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.201 | 223.8 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.207 | 167.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.213 | 197.8 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.214 | 335.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.214 | 158.2 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.218 | 167.8 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 1> | 0.218 | 274.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.230 | 223.8 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.245 | 316.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 0.248 | 197.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
230 | 143 | 143 | 0 | 0 | 0 |
143 | 230 | 143 | 0 | 0 | 0 |
143 | 143 | 230 | 0 | 0 | 0 |
0 | 0 | 0 | 100 | 0 | 0 |
0 | 0 | 0 | 0 | 100 | 0 |
0 | 0 | 0 | 0 | 0 | 100 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.2 | -3.1 | -3.1 | 0 | 0 | 0 |
-3.1 | 8.2 | -3.1 | 0 | 0 | 0 |
-3.1 | -3.1 | 8.2 | 0 | 0 | 0 |
0 | 0 | 0 | 10 | 0 | 0 |
0 | 0 | 0 | 0 | 10 | 0 |
0 | 0 | 0 | 0 | 0 | 10 |
Shear Modulus GV77 GPa |
Bulk Modulus KV172 GPa |
Shear Modulus GR66 GPa |
Bulk Modulus KR172 GPa |
Shear Modulus GVRH72 GPa |
Bulk Modulus KVRH172 GPa |
Elastic Anisotropy0.85 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrCdRh2 (mp-977537) | 0.0000 | 0.000 | 3 |
Ho2CdOs (mp-863652) | 0.0000 | 0.080 | 3 |
LiYb2Hg (mp-864781) | 0.0000 | 0.026 | 3 |
Gd2PdRu (mp-866052) | 0.0000 | 0.000 | 3 |
CeZn2Ag (mp-867186) | 0.0000 | 0.028 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
ScCu3 (mp-973100) | 0.0000 | 0.039 | 2 |
CrN (mvc-15815) | 0.0000 | 0.679 | 2 |
AlNi3 (mp-672232) | 0.0000 | 0.047 | 2 |
LaCd3 (mp-862559) | 0.0000 | 0.000 | 2 |
CeBi (mp-639445) | 0.0000 | 0.177 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.446 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Al Re_pv |
Final Energy/Atom-8.4350 eV |
Corrected Energy-33.7398 eV
-33.7398 eV = -33.7398 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)