Final Magnetic Moment0.045 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-0.352 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. |
Density4.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.585 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
CdS (mp-672) | <1 1 0> | <0 0 1> | 261.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 261.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 261.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 261.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 261.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 261.3 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 261.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 174.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 261.3 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 261.3 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 261.3 |
C (mp-48) | <1 0 0> | <0 0 1> | 174.2 |
C (mp-48) | <1 0 1> | <0 0 1> | 261.3 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 261.3 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 261.3 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 261.3 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 87.1 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 261.3 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 261.3 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 261.3 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 261.3 |
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 |
---|---|---|---|
K2GaSb2 (mp-30077) | 0.6342 | 0.000 | 3 |
K2GaAs2 (mp-15415) | 0.6820 | 0.000 | 3 |
Rb2GaAs2 (mp-15416) | 0.6342 | 0.000 | 3 |
K2GaP2 (mp-15417) | 0.6525 | 0.000 | 3 |
Rb2GaSb2 (mp-29371) | 0.6591 | 0.000 | 3 |
TlHg(AsS2)3 (mp-6096) | 0.7377 | 0.003 | 4 |
K2Ag(AsSe2)3 (mp-541915) | 0.6997 | 0.000 | 4 |
Cs3As7 (mp-573631) | 0.5704 | 0.000 | 2 |
Rb3As7 (mp-680413) | 0.6425 | 0.000 | 2 |
Cs3P7 (mp-541113) | 0.6146 | 0.000 | 2 |
Rb3As7 (mp-570539) | 0.4841 | 0.003 | 2 |
EuP3 (mp-1079534) | 0.6431 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Sb |
Final Energy/Atom-3.2376 eV |
Corrected Energy-168.3566 eV
-168.3566 eV = -168.3566 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)