Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.583 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. |
Density13.56 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 143.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 287.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 264.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 88.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 254.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 254.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 215.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 264.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 254.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 143.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 254.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 254.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 152.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 71.9 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 88.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 287.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 215.6 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 215.6 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 254.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 203.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 71.9 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 88.0 |
BN (mp-984) | <1 1 0> | <1 1 1> | 264.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 254.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 215.6 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 215.6 |
C (mp-66) | <1 1 1> | <1 1 1> | 88.0 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 287.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 254.1 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 305.0 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 254.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 152.5 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 215.6 |
LaF3 (mp-905) | <1 0 0> | <1 1 0> | 215.6 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 143.8 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 264.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 215.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 215.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 254.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 254.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 203.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 215.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 215.6 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 215.6 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 203.3 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 215.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 203.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 287.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 215.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 287.5 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.080 | 4 |
TiFeCoAs (mp-998974) | 0.0000 | 0.134 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.066 | 4 |
MnGaFeCo (mp-999552) | 0.0000 | 0.045 | 4 |
Yb3Re (mp-980049) | 0.0000 | 0.543 | 2 |
In3Ge (mp-974310) | 0.0000 | 0.119 | 2 |
Rb3Sn (mp-974789) | 0.0000 | 0.148 | 2 |
Li3Pr (mp-976321) | 0.0000 | 0.189 | 2 |
Na3Bi (mp-977189) | 0.0000 | 0.014 | 2 |
Ca2MgIn (mp-867350) | 0.0000 | 0.000 | 3 |
V2TcRu (mp-865501) | 0.0000 | 0.000 | 3 |
PrGaAu2 (mp-976125) | 0.0000 | 0.020 | 3 |
Dy2RuIr (mp-865219) | 0.0000 | 0.000 | 3 |
MnGeRu2 (mp-864936) | 0.0000 | 0.000 | 3 |
Be (mp-20) | 0.0000 | 0.083 | 1 |
Nb (mp-75) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.137 | 1 |
Br (mp-673171) | 0.0000 | 0.616 | 1 |
I (mp-684663) | 0.0000 | 0.455 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points432 |
U Values-- |
PseudopotentialsVASP PAW: Pm_3 Hg Au |
Final Energy/Atom-3.4829 eV |
Corrected Energy-13.9317 eV
-13.9317 eV = -13.9317 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)