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-0.670 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. |
Density7.59 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 1> | 305.7 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 149.8 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 176.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 149.8 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 183.4 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 61.1 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 176.5 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 299.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 282.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 176.5 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 317.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 199.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 61.1 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 61.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 35.3 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 49.9 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 61.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 317.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 317.7 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 183.4 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 183.4 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 249.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 317.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 247.1 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 183.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 199.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 211.8 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 61.1 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 61.1 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 282.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 317.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 305.7 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 349.4 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 244.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 183.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 299.5 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 176.5 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 282.4 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 149.8 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 299.5 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 176.5 |
GaTe (mp-542812) | <1 0 -1> | <1 1 1> | 305.7 |
Au (mp-81) | <1 0 0> | <1 0 0> | 35.3 |
Au (mp-81) | <1 1 0> | <1 1 0> | 49.9 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 349.4 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 247.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 211.8 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 282.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 176.5 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 61.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
222 | 112 | 112 | 0 | 0 | 0 |
112 | 222 | 112 | 0 | 0 | 0 |
112 | 112 | 222 | 0 | 0 | 0 |
0 | 0 | 0 | 71 | 0 | 0 |
0 | 0 | 0 | 0 | 71 | 0 |
0 | 0 | 0 | 0 | 0 | 71 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.8 | -2.3 | -2.3 | 0 | 0 | 0 |
-2.3 | 6.8 | -2.3 | 0 | 0 | 0 |
-2.3 | -2.3 | 6.8 | 0 | 0 | 0 |
0 | 0 | 0 | 14.1 | 0 | 0 |
0 | 0 | 0 | 0 | 14.1 | 0 |
0 | 0 | 0 | 0 | 0 | 14.1 |
Shear Modulus GV65 GPa |
Bulk Modulus KV148 GPa |
Shear Modulus GR64 GPa |
Bulk Modulus KR148 GPa |
Shear Modulus GVRH64 GPa |
Bulk Modulus KVRH148 GPa |
Elastic Anisotropy0.08 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiSbRh2 (mp-861667) | 0.0000 | 0.000 | 3 |
Pm2ZnPb (mp-862727) | 0.0000 | 0.000 | 3 |
NaAcTl2 (mp-865090) | 0.0000 | 0.000 | 3 |
Hf2FeOs (mp-865179) | 0.0000 | 0.000 | 3 |
Be2CuRh (mp-865308) | 0.0000 | 0.000 | 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 |
ZnCo3 (mp-971744) | 0.0000 | 0.073 | 2 |
PbAu3 (mp-982246) | 0.0000 | 0.082 | 2 |
Ta3Ru (mp-977390) | 0.0000 | 0.000 | 2 |
Tl3Si (mp-972082) | 0.0000 | 0.343 | 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 | 0.446 | 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: Li_sv Al Rh_pv |
Final Energy/Atom-5.7653 eV |
Corrected Energy-23.0612 eV
-23.0612 eV = -23.0612 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)