material
GaSe2
ID:
mp-680721
DOI:
10.17188/1283720
Final Magnetic Moment0.984 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-0.180 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.307 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. |
Density1.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSe + Ga2Se3 |
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 MauguinI43m [217] |
HallI 4 2 3 |
Point Group43m |
Crystal Systemcubic |
X-Ray Diffraction
-
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 |
|---|---|---|---|
| GaGeS4 (mp-675437) | 0.3212 | 0.167 | 3 |
| Tl2B2Se7 (mp-16183) | 0.7221 | 0.000 | 3 |
| Rb2B2Se7 (mp-16184) | 0.7092 | 0.000 | 3 |
| K2B2S7 (mp-4351) | 0.6072 | 0.000 | 3 |
| GaPS4 (mp-30979) | 0.6010 | 0.000 | 3 |
| ZnI2 (mp-27161) | 0.5461 | 0.000 | 2 |
| BeI2 (mp-30140) | 0.5118 | 0.004 | 2 |
| GeS2 (mp-622213) | 0.5201 | 0.049 | 2 |
| GeS2 (mp-572892) | 0.5578 | 0.030 | 2 |
| SiS (mp-1023900) | 0.4762 | 0.086 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Se |
Final Energy/Atom-3.5203 eV |
Corrected Energy-276.1200 eV
Uncorrected energy = -253.4640 eV
Composition-based energy adjustment (-0.472 eV/atom x 48.0 atoms) = -22.6560 eV
Corrected energy = -276.1200 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 281757
- 281758
Submitted by
User remarks:
- Gallium selenide (4/8)
- Zeolite UCR-20GaGeSe-TEPA
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)