Final Magnetic Moment0.005 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-0.309 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. |
Density7.96 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] |
---|---|---|---|
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 271.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 216.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 271.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 153.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 230.0 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 281.6 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 281.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 271.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 93.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 271.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 230.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 271.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 93.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 281.6 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 76.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 108.4 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 108.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 153.3 |
C (mp-66) | <1 1 0> | <1 1 0> | 306.6 |
C (mp-66) | <1 1 1> | <1 0 0> | 271.0 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 306.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 306.6 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 230.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 271.0 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 230.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 216.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 1 0> | 230.0 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 271.0 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 153.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 271.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 230.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 281.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 271.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 230.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 281.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 306.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 306.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 153.3 |
PbS (mp-21276) | <1 1 1> | <1 1 0> | 306.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 271.0 |
InP (mp-20351) | <1 1 1> | <1 1 0> | 306.6 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 271.0 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 216.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 216.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 230.0 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 281.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 153.3 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 325.2 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 230.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 153.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
76 | 49 | 49 | 0 | 0 | 0 |
49 | 76 | 49 | 0 | 0 | 0 |
49 | 49 | 76 | 0 | 0 | 0 |
0 | 0 | 0 | 31 | 0 | 0 |
0 | 0 | 0 | 0 | 31 | 0 |
0 | 0 | 0 | 0 | 0 | 31 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
26.5 | -10.4 | -10.4 | 0 | 0 | 0 |
-10.4 | 26.5 | -10.4 | 0 | 0 | 0 |
-10.4 | -10.4 | 26.5 | 0 | 0 | 0 |
0 | 0 | 0 | 32.5 | 0 | 0 |
0 | 0 | 0 | 0 | 32.5 | 0 |
0 | 0 | 0 | 0 | 0 | 32.5 |
Shear Modulus GV24 GPa |
Bulk Modulus KV58 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR58 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH58 GPa |
Elastic Anisotropy0.85 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiDy2Ir (mp-861915) | 0.0000 | 0.000 | 3 |
AcAgAu2 (mp-862972) | 0.0000 | 0.000 | 3 |
MnGaRh2 (mp-864949) | 0.0000 | 0.000 | 3 |
Lu2AgHg (mp-865446) | 0.0000 | 0.000 | 3 |
LiCdPd2 (mp-867924) | 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 |
ZnCr3 (mp-971752) | 0.0000 | 0.233 | 2 |
ZnCo3 (mp-971744) | 0.0000 | 0.073 | 2 |
In3Ga (mp-974309) | 0.0000 | 0.046 | 2 |
Ge3Sb (mp-976122) | 0.0000 | 0.334 | 2 |
LiZn3 (mp-865907) | 0.0000 | 0.002 | 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: Pr_3 Cd |
Final Energy/Atom-2.1963 eV |
Corrected Energy-8.7851 eV
-8.7851 eV = -8.7851 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)