Final Magnetic Moment0.001 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-0.664 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. |
Density10.27 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 313.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 150.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 234.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 234.8 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 252.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 114.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 234.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 252.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 313.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 234.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 197.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 234.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 234.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 98.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 234.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 234.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 98.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 234.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 138.4 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 252.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 313.1 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 98.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 313.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 313.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 234.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 313.1 |
Al (mp-134) | <1 0 0> | <0 1 0> | 98.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 234.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 252.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 126.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 313.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 313.1 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 313.1 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 197.4 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 98.7 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 252.0 |
SiC (mp-7631) | <1 1 1> | <0 1 1> | 252.0 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 296.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 313.1 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 296.2 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 98.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 234.8 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 313.1 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 234.8 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 313.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 138.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 150.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 234.8 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 156.5 |
C (mp-66) | <1 1 0> | <0 1 0> | 197.4 |
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 |
---|---|---|---|
BaLaCl5 (mp-772035) | 0.6849 | 0.062 | 3 |
Th(InBr3)2 (mp-617543) | 0.6953 | 0.000 | 3 |
K4Hf3Te17 (mp-581963) | 0.7031 | 0.000 | 3 |
Ce5Ge2Rh (mp-542005) | 0.7068 | 0.000 | 3 |
Ti20(Sb3Se)3 (mp-530251) | 0.3149 | 0.009 | 3 |
Y5Bi3 (mp-624187) | 0.1034 | 0.000 | 2 |
Tb5Bi3 (mp-31463) | 0.0742 | 0.007 | 2 |
Dy5Bi3 (mp-31464) | 0.0557 | 0.000 | 2 |
Er5Bi3 (mp-31466) | 0.0458 | 0.000 | 2 |
Lu5Sb3 (mp-543051) | 0.0995 | 0.000 | 2 |
Rb (mp-640416) | 0.7482 | 0.057 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 Bi |
Final Energy/Atom-4.9866 eV |
Corrected Energy-159.5697 eV
-159.5697 eV = -159.5697 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)