Final Magnetic Moment3.000 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-3.020 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density5.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCeO2 + Ce5O9 + Ce4S3O4 + Nb3S5 |
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 MauguinPbam [55] |
Hall-P 2 2ab |
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) | <1 1 0> | <1 0 1> | 244.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 244.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 212.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 106.3 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 205.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 205.0 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 115.4 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 102.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 212.6 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 106.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 265.8 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 205.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 265.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 265.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 115.4 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 102.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 220.4 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 265.8 |
BN (mp-984) | <1 0 1> | <1 0 1> | 122.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 212.6 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 265.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 212.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 265.8 |
Al (mp-134) | <1 1 0> | <0 1 0> | 205.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 220.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 244.7 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 319.0 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 244.7 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 230.9 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 265.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 205.0 |
C (mp-66) | <1 0 0> | <0 1 0> | 102.5 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 244.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 1> | 230.9 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 106.3 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 110.2 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 212.6 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 150.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 1> | 230.9 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 150.5 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 319.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 265.8 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 220.4 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 265.8 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 319.0 |
Au (mp-81) | <1 1 0> | <0 0 1> | 212.6 |
Si (mp-149) | <1 1 0> | <0 0 1> | 212.6 |
WS2 (mp-224) | <1 0 0> | <0 1 1> | 230.9 |
WS2 (mp-224) | <1 1 0> | <0 1 1> | 230.9 |
WSe2 (mp-1821) | <1 0 0> | <1 0 1> | 244.7 |
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 |
---|---|---|---|
Er3(CoGe2)2 (mp-1078499) | 0.6359 | 0.000 | 3 |
Ce4S3O4 (mp-19976) | 0.6292 | 0.000 | 3 |
Sm3(Ge2Ru)2 (mp-22145) | 0.6200 | 0.000 | 3 |
Li2Cu4S3 (mp-756163) | 0.5634 | 0.036 | 3 |
Ho3(CoGe2)2 (mp-1078740) | 0.6363 | 0.000 | 3 |
Bi6Cl3O7F (mp-554249) | 0.6325 | 0.000 | 4 |
Sm3NbSe3O4 (mp-555559) | 0.4535 | 0.024 | 4 |
Gd3NbS3O4 (mp-510057) | 0.4333 | 0.062 | 4 |
Nb2Tl3CuSe12 (mp-570757) | 0.6469 | 0.000 | 4 |
Sm3NbS3O4 (mp-16135) | 0.4605 | 0.004 | 4 |
MgSi2 (mp-1073316) | 0.6046 | 0.221 | 2 |
MgSi2 (mp-1073371) | 0.5533 | 0.195 | 2 |
MgSi2 (mp-1073428) | 0.6522 | 0.182 | 2 |
MgSi2 (mp-1073483) | 0.6212 | 0.202 | 2 |
Mg4Si3 (mp-1074408) | 0.6562 | 0.155 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Nb_pv S O |
Final Energy/Atom-8.0475 eV |
Corrected Energy-373.2889 eV
-373.2889 eV = -354.0907 eV (uncorrected energy) - 19.1982 eV (MP Anion Correction)
|
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)