Final Magnetic Moment3.531 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom0.233 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.233 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. |
Density7.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn + Cr |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 1> | 305.1 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 149.4 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 176.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 176.1 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 298.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 176.1 |
C (mp-66) | <1 1 0> | <1 1 0> | 199.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 61.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 149.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 183.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 317.0 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 61.0 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 317.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 281.8 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 183.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 317.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 35.2 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 61.0 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 49.8 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 61.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 211.4 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 281.8 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 244.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 249.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 246.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 281.8 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 149.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 298.9 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 199.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 305.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 61.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 35.2 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 61.0 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 317.0 |
Au (mp-81) | <1 1 0> | <1 1 0> | 49.8 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 176.1 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 348.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 176.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 298.9 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 183.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 281.8 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 348.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 176.1 |
GaTe (mp-542812) | <1 0 -1> | <1 1 1> | 305.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 35.2 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 61.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 49.8 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 244.0 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 317.0 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 149.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
179 | 73 | 73 | 0 | 0 | 0 |
73 | 179 | 73 | 0 | 0 | 0 |
73 | 73 | 179 | 0 | 0 | 0 |
0 | 0 | 0 | 88 | 0 | 0 |
0 | 0 | 0 | 0 | 88 | 0 |
0 | 0 | 0 | 0 | 0 | 88 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.3 | -2.1 | -2.1 | 0 | 0 | 0 |
-2.1 | 7.3 | -2.1 | 0 | 0 | 0 |
-2.1 | -2.1 | 7.3 | 0 | 0 | 0 |
0 | 0 | 0 | 11.4 | 0 | 0 |
0 | 0 | 0 | 0 | 11.4 | 0 |
0 | 0 | 0 | 0 | 0 | 11.4 |
Shear Modulus GV74 GPa |
Bulk Modulus KV108 GPa |
Shear Modulus GR69 GPa |
Bulk Modulus KR108 GPa |
Shear Modulus GVRH72 GPa |
Bulk Modulus KVRH108 GPa |
Elastic Anisotropy0.31 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgSbPd2 (mp-977579) | 0.0000 | 0.000 | 3 |
Sc2GaPt (mp-972869) | 0.0000 | 0.005 | 3 |
CdGaRh2 (mp-861909) | 0.0000 | 0.000 | 3 |
Sm2IrPd (mp-867142) | 0.0000 | 0.000 | 3 |
Be2CoNi (mp-867271) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Li3Th (mp-977239) | 0.0000 | 0.416 | 2 |
In3Ga (mp-974309) | 0.0000 | 0.046 | 2 |
Ge3Sb (mp-976122) | 0.0000 | 0.330 | 2 |
PrCd3 (mp-862755) | 0.0000 | 0.000 | 2 |
V3Os (mp-866121) | 0.0000 | 0.000 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.469 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.136 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Cr_pv |
Final Energy/Atom-7.3216 eV |
Corrected Energy-29.2863 eV
-29.2863 eV = -29.2863 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)