Final Magnetic Moment0.002 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-0.466 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. |
Density8.32 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 267.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 66.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 94.5 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 115.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 283.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 283.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 66.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 267.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 189.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 133.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 200.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 267.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 133.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 94.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 189.1 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 283.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 66.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 94.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 267.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 94.5 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 115.8 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 267.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | 267.4 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 133.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 189.1 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 200.6 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 283.6 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 0> | 283.6 |
Si (mp-149) | <1 0 0> | <1 0 0> | 267.4 |
C (mp-48) | <1 0 1> | <1 0 0> | 200.6 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 66.9 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 94.5 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 133.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 94.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 66.9 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 283.6 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 133.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 267.4 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 267.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 94.5 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 66.9 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 189.1 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 189.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 267.4 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 94.5 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 133.7 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 115.8 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 283.6 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 115.8 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 267.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
56 | 42 | 42 | 0 | 0 | 0 |
42 | 56 | 42 | 0 | 0 | 0 |
42 | 42 | 56 | 0 | 0 | 0 |
0 | 0 | 0 | 26 | 0 | 0 |
0 | 0 | 0 | 0 | 26 | 0 |
0 | 0 | 0 | 0 | 0 | 26 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
50 | -21.5 | -21.5 | 0 | 0 | 0 |
-21.5 | 50 | -21.5 | 0 | 0 | 0 |
-21.5 | -21.5 | 50 | 0 | 0 | 0 |
0 | 0 | 0 | 38.5 | 0 | 0 |
0 | 0 | 0 | 0 | 38.5 | 0 |
0 | 0 | 0 | 0 | 0 | 38.5 |
Shear Modulus GV18 GPa |
Bulk Modulus KV47 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR47 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH47 GPa |
Elastic Anisotropy2.38 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ho2RuAu (mp-973270) | 0.0000 | 0.014 | 3 |
TiReTc2 (mp-865665) | 0.0000 | 0.000 | 3 |
Ti2ReNi (mp-865728) | 0.0000 | 0.000 | 3 |
HfSnRh2 (mp-866221) | 0.0000 | 0.000 | 3 |
La2AgRu (mp-867798) | 0.0000 | 0.052 | 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 |
K3Hg (mp-983388) | 0.0000 | 0.063 | 2 |
SbPt3 (mp-973353) | 0.0000 | 0.123 | 2 |
ScZn3 (mp-973143) | 0.0000 | 0.018 | 2 |
Yb3Os (mp-980006) | 0.0000 | 0.236 | 2 |
SmCd3 (mp-867158) | 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: Ac Cd Sn_d |
Final Energy/Atom-3.7592 eV |
Corrected Energy-15.0369 eV
-15.0369 eV = -15.0369 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)