Final Magnetic Moment1.000 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-1.803 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 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. |
Density3.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCe2S3 + Cs2As8S13 + Cs3CeCl6 + CsCl |
Band Gap0.016 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 320.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 128.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 256.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 192.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 320.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 320.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 320.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 192.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 256.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 192.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 64.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 256.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 320.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 256.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 320.0 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 192.0 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 256.0 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 192.0 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 192.0 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 320.0 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 64.0 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 192.0 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 256.0 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 320.0 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 320.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 320.0 |
Si (mp-149) | <1 1 0> | <0 0 1> | 128.0 |
Au (mp-81) | <1 1 0> | <0 0 1> | 192.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 320.0 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 320.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 192.0 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 192.0 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 320.0 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 256.0 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 256.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 320.0 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 256.0 |
CsI (mp-614603) | <1 1 0> | <0 0 1> | 256.0 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 320.0 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 320.0 |
MgF2 (mp-1249) | <1 1 1> | <0 1 0> | 120.5 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 320.0 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 320.0 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 0 1> | 192.0 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 128.0 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 320.0 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 320.0 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 192.0 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 128.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 256.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PbSeO3 (mp-630329) | 0.6475 | 0.003 | 3 |
Re3Te4Cl5 (mp-29114) | 0.6798 | 0.000 | 3 |
Pr(IO3)3 (mp-556346) | 0.6865 | 0.000 | 3 |
Bi(IO3)3 (mp-31259) | 0.6134 | 0.000 | 3 |
Nd(IO3)3 (mp-558346) | 0.6711 | 0.000 | 3 |
KEuAsS3 (mp-646548) | 0.6635 | 0.001 | 4 |
RbEuAsS3 (mp-646129) | 0.6573 | 0.000 | 4 |
Pb3I2(Cl2O3)2 (mp-974035) | 0.6337 | 0.008 | 4 |
RbSbBrF3 (mp-555234) | 0.7107 | 0.000 | 4 |
Nb3Te8I7O (mp-560687) | 0.6877 | 0.000 | 4 |
As2Pb4S6ICl (mp-561299) | 0.6161 | 0.006 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Ce As S Cl |
Final Energy/Atom-4.6150 eV |
Corrected Energy-177.0886 eV
Uncorrected energy = -166.1406 eV
Composition-based energy adjustment (-0.503 eV/atom x 12.0 atoms) = -6.0360 eV
Composition-based energy adjustment (-0.614 eV/atom x 8.0 atoms) = -4.9120 eV
Corrected energy = -177.0886 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)