Final Magnetic Moment0.471 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-0.061 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.063 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. |
Density2.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKHg + K |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 123.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 247.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 123.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 151.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 151.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 247.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 247.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 87.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 123.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 87.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 151.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 247.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 87.4 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 123.6 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 247.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 87.4 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 262.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 174.7 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 262.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 174.7 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 87.4 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 123.6 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 262.1 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 262.1 |
Si (mp-149) | <1 1 0> | <1 1 0> | 123.6 |
Si (mp-149) | <1 1 1> | <1 1 1> | 151.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 87.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 247.1 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 247.1 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 174.7 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 247.1 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 247.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 87.4 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 87.4 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 262.1 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 123.6 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 123.6 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 262.1 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 262.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
4 | 3 | 3 | 0 | 0 | 0 |
3 | 4 | 3 | 0 | 0 | 0 |
3 | 3 | 4 | 0 | 0 | 0 |
0 | 0 | 0 | 2 | 0 | 0 |
0 | 0 | 0 | 0 | 2 | 0 |
0 | 0 | 0 | 0 | 0 | 2 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
545.6 | -224 | -224 | 0 | 0 | 0 |
-224 | 545.6 | -224 | 0 | 0 | 0 |
-224 | -224 | 545.6 | 0 | 0 | 0 |
0 | 0 | 0 | 414.7 | 0 | 0 |
0 | 0 | 0 | 0 | 414.7 | 0 |
0 | 0 | 0 | 0 | 0 | 414.7 |
Shear Modulus GV2 GPa |
Bulk Modulus KV3 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR3 GPa |
Shear Modulus GVRH1 GPa |
Bulk Modulus KVRH3 GPa |
Elastic Anisotropy2.38 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaSmZn2 (mp-972949) | 0.0000 | 0.007 | 3 |
LiLu2Rh (mp-977405) | 0.0000 | 0.000 | 3 |
Li2PmSi (mp-862946) | 0.0000 | 0.003 | 3 |
NaHoTl2 (mp-865096) | 0.0000 | 0.000 | 3 |
LiYAu2 (mp-867822) | 0.0000 | 0.001 | 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 |
SbPt3 (mp-973353) | 0.0000 | 0.123 | 2 |
ScZn3 (mp-973143) | 0.0000 | 0.018 | 2 |
Yb3Os (mp-980006) | 0.0000 | 0.236 | 2 |
Rb3Sn (mp-974789) | 0.0000 | 0.152 | 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: K_sv Hg |
Final Energy/Atom-0.9694 eV |
Corrected Energy-3.8777 eV
-3.8777 eV = -3.8777 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)