material
Ba(InS2)2
ID:
mp-21943
DOI:
10.17188/1197258
Final Magnetic Moment0.000 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-1.366 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. |
Density4.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.204 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 MauguinFddd [70] |
HallF 2 2 1d |
Point Groupmmm |
Crystal Systemorthorhombic |
X-Ray Diffraction
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Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
X-Ray Absorption Spectra
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Elasticity
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Ba(InSe2)2 (mp-21766) | 0.1387 | 0.000 | 3 |
| Yb(GaS2)2 (mp-561799) | 0.1096 | 0.000 | 3 |
| Ca(GaSe2)2 (mp-13873) | 0.1727 | 0.000 | 3 |
| Ca(GaS2)2 (mp-14423) | 0.0954 | 0.000 | 3 |
| Sr(GaS2)2 (mp-14425) | 0.1671 | 0.000 | 3 |
| NaCe(GaSe2)4 (mp-646612) | 0.1871 | 0.010 | 4 |
| NaLa(GaSe2)4 (mp-569491) | 0.1775 | 0.000 | 4 |
| BaZnSnS4 (mp-13593) | 0.1873 | 0.000 | 4 |
| NaNd(GaS2)4 (mp-14515) | 0.1734 | 0.000 | 4 |
| BaMnSnS4 (mp-572254) | 0.1887 | 0.312 | 4 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv In_d S |
Final Energy/Atom-4.5030 eV |
Corrected Energy-268.2649 eV
Uncorrected energy = -252.1689 eV
Composition-based energy adjustment (-0.503 eV/atom x 32.0 atoms) = -16.0960 eV
Corrected energy = -268.2649 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 46020
Submitted by
User remarks:
- Barium diindium sulfide
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)