Final Magnetic Moment1.984 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-1.193 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density6.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCe2Se3 + InCuSe2 |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 99.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 142.1 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 173.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 248.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 213.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 248.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 347.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 49.6 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 213.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 142.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 248.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 71.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 213.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 248.1 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 284.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 248.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 347.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 284.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 142.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 198.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 148.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 213.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 99.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 142.1 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 173.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 297.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 49.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 148.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 71.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 347.3 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 284.1 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 173.3 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 86.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 49.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 248.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 347.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 99.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 148.9 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 213.1 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 248.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 248.1 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 248.1 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 0 1> | 248.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 49.6 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 198.5 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 99.2 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 213.1 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 148.9 |
InP (mp-20351) | <1 0 0> | <0 1 1> | 173.3 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaZrSe3 (mp-998427) | 0.6807 | 0.000 | 3 |
Rb3BiBr6 (mp-27147) | 0.6737 | 0.000 | 3 |
SrZrS3 (mp-558760) | 0.6748 | 0.000 | 3 |
SrZrSe3 (mp-541570) | 0.6801 | 0.027 | 3 |
RbCaBr3 (mp-998536) | 0.6947 | 0.001 | 3 |
Ca2CoRhO6 (mvc-13129) | 0.6203 | 0.209 | 4 |
Ca5Mn2(NiO6)2 (mvc-13112) | 0.7228 | 0.106 | 4 |
Ca2FeRhO6 (mvc-14247) | 0.7289 | 0.298 | 4 |
La2InCuSe5 (mp-21390) | 0.1561 | 0.006 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce In_d Cu_pv Se |
Final Energy/Atom-5.2146 eV |
Corrected Energy-187.7252 eV
-187.7252 eV = -187.7252 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)