Final Magnetic Moment0.114 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.605 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. |
Density7.77 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 206.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 275.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 276.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 92.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 206.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 103.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 275.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 184.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 206.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 275.3 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 229.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 275.3 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 206.8 |
BN (mp-984) | <1 0 0> | <0 1 1> | 114.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 68.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 275.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 275.3 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 138.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 68.8 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 276.1 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 229.9 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 124.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 138.4 |
TeO2 (mp-2125) | <1 1 1> | <0 0 1> | 206.5 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 124.2 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 1> | 229.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 276.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 124.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 103.4 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 276.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 184.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 275.3 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 92.0 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 206.5 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 276.1 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 184.1 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 206.8 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 275.3 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 92.0 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 92.0 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 184.1 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 184.1 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 275.3 |
MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 275.3 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 206.8 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 275.3 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 275.3 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 1> | 229.9 |
Si (mp-149) | <1 1 1> | <0 0 1> | 206.5 |
Au (mp-81) | <1 0 0> | <1 1 0> | 138.4 |
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 |
---|---|---|---|
Ho5NiSb2 (mp-640383) | 0.4798 | 0.000 | 3 |
Ba5In4Bi5 (mp-31407) | 0.5333 | 0.001 | 3 |
Ce5Ge2Rh (mp-542005) | 0.1962 | 0.000 | 3 |
Tb5CoSb2 (mp-510592) | 0.5833 | 0.000 | 3 |
Dy5CoSb2 (mp-510593) | 0.5961 | 0.000 | 3 |
Ti5P3 (mp-680570) | 0.3863 | 0.012 | 2 |
Ca5Bi3 (mp-27145) | 0.4282 | 0.000 | 2 |
Ca5Sb3 (mp-17564) | 0.4319 | 0.000 | 2 |
Sc5As3 (mp-505002) | 0.4222 | 0.000 | 2 |
Yb5Sb3 (mp-16826) | 0.4370 | 0.011 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Ge_d Ru_pv |
Final Energy/Atom-6.6267 eV |
Corrected Energy-212.0533 eV
Uncorrected energy = -212.0533 eV
Corrected energy = -212.0533 eV
|
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)