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-1.401 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. |
Density5.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.431 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] |
---|---|---|---|
CdTe (mp-406) | <1 0 0> | <0 0 1> | 174.6 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 232.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 174.6 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 268.3 |
C (mp-66) | <1 1 0> | <0 1 0> | 271.6 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 268.3 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 174.6 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 116.4 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 271.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 67.9 |
MoSe2 (mp-1634) | <1 1 0> | <0 1 0> | 271.6 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 271.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 174.6 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 116.4 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 271.6 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 232.8 |
C (mp-48) | <1 1 0> | <0 1 0> | 67.9 |
C (mp-48) | <1 1 1> | <0 1 0> | 67.9 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 291.0 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 116.4 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 0> | 203.7 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 58.2 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 135.8 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 291.0 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 174.6 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 203.7 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 271.6 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 116.4 |
GaSb (mp-1156) | <1 1 0> | <0 1 0> | 271.6 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 271.6 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 232.8 |
LiAlO2 (mp-3427) | <1 1 1> | <0 1 1> | 268.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 291.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 116.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 271.6 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 268.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 232.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 232.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 116.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 271.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 58.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 67.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 291.0 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 271.6 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 203.7 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 203.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 268.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 174.6 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 271.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 174.6 |
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 |
---|---|---|---|
Ba(LuS2)2 (mp-984052) | 0.1449 | 0.000 | 3 |
Ba(HoTe2)2 (mp-17273) | 0.1507 | 0.000 | 3 |
Sr(ScS2)2 (mp-17678) | 0.1313 | 0.000 | 3 |
Ba(ErTe2)2 (mp-17928) | 0.1392 | 0.000 | 3 |
Ba(TmTe2)2 (mp-18196) | 0.1274 | 0.000 | 3 |
Ca3TiNiO6 (mp-997184) | 0.7461 | 0.058 | 4 |
Ca5Sc2(CoO6)2 (mvc-13126) | 0.6897 | 0.027 | 4 |
Na3Mn4(TeO6)2 (mp-565229) | 0.6325 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Sc_sv Te |
Final Energy/Atom-5.2806 eV |
Corrected Energy-147.8571 eV
-147.8571 eV = -147.8571 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)