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 OrderingUnknown |
Formation Energy / Atom-0.851 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. |
Density10.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.024 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiF (mp-1138) | <1 1 0> | <1 1 0> | 191.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 45.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 63.8 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 78.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 225.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 225.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 191.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 255.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 225.7 |
BN (mp-984) | <0 0 1> | <1 1 1> | 234.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 225.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 312.7 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 319.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 255.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 255.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 312.7 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 45.1 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 63.8 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 78.2 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 225.7 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 255.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 312.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 90.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 45.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 225.7 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 316.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 180.5 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 225.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 225.7 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 319.2 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 191.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 270.8 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 319.2 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 255.3 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 255.3 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 225.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 78.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 127.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 225.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 319.2 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 312.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 180.5 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 127.7 |
GaP (mp-2490) | <1 1 1> | <1 1 0> | 255.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 127.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 255.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 191.5 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 234.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 180.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 191.5 |
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 |
---|---|---|---|
NpH2 (mp-24285) | 0.0000 | 0.076 | 2 |
BaF2 (mp-1029) | 0.0000 | 0.000 | 2 |
PbF2 (mp-315) | 0.0000 | 0.000 | 2 |
ThO2 (mp-643) | 0.0000 | 0.000 | 2 |
Al2O (mp-8022) | 0.0000 | 1.764 | 2 |
MgSnAu (mp-5549) | 0.0000 | 0.000 | 3 |
VCoSb (mp-4076) | 0.0000 | 0.006 | 3 |
HfSnPt (mp-20889) | 0.0000 | 0.492 | 3 |
ThSnPt (mp-19886) | 0.0000 | 0.000 | 3 |
TbPbAu (mp-30413) | 0.0000 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points60 |
U Values-- |
PseudopotentialsVASP PAW: Sn_d Ho_3 Au |
Final Energy/Atom-4.8055 eV |
Corrected Energy-14.4164 eV
-14.4164 eV = -14.4164 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)