material
InSe
ID:
mp-21405
DOI:
10.17188/1196851
Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.493 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density5.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToInSe |
Band Gap1.080 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Band Structure
Density of States
sign indicates spin ↑ ↓
- 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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Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 237.8 |
| AlN (mp-661) | <0 0 1> | <1 0 -1> | 137.9 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 151.8 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 145.5 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 281.8 |
| AlN (mp-661) | <1 1 1> | <1 0 -1> | 229.8 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 294.8 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 173.4 |
| GaAs (mp-2534) | <1 1 0> | <1 0 1> | 237.8 |
| GaAs (mp-2534) | <1 1 1> | <1 0 0> | 173.4 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 238.5 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 86.7 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 173.4 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 86.7 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 281.8 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 346.9 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 325.2 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 221.1 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 321.7 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 307.8 |
| DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 225.9 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 281.8 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 173.4 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 237.8 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 173.4 |
| TePb (mp-19717) | <1 1 0> | <1 0 -1> | 183.8 |
| TePb (mp-19717) | <1 1 1> | <1 0 1> | 237.8 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 65.0 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 46.0 |
| KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 225.9 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 86.7 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 48.5 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 151.8 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 86.7 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 65.0 |
| CdS (mp-672) | <1 1 0> | <1 0 1> | 297.2 |
| GaSe (mp-1943) | <0 0 1> | <1 0 1> | 237.8 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 86.7 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 48.5 |
| LiF (mp-1138) | <1 1 1> | <1 1 0> | 307.8 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 178.3 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 151.8 |
| LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 151.8 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 281.8 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 173.4 |
| Te2W (mp-22693) | <1 0 0> | <1 0 0> | 195.1 |
| Te2W (mp-22693) | <1 0 1> | <1 0 0> | 195.1 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 151.8 |
| Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 242.5 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 260.2 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| InS (mp-19795) | 0.6250 | 0.000 | 2 |
| LiP5 (mp-2412) | 0.5465 | 0.013 | 2 |
| InSe (mp-20485) | 0.6366 | 0.001 | 2 |
| GaSe (mp-568128) | 0.5834 | 0.417 | 2 |
| InSe (mp-22691) | 0.6772 | 0.000 | 2 |
| ZnSnO2 (mvc-2430) | 0.5855 | 0.201 | 3 |
| Cs2Pt3S4 (mp-13992) | 0.7030 | 0.000 | 3 |
| Li2TeO3 (mp-865750) | 0.6712 | 0.005 | 3 |
| Ag3AsS3 (mp-4431) | 0.7187 | 0.003 | 3 |
| Ag3SbS3 (mp-4515) | 0.6605 | 0.002 | 3 |
| Si (mp-644693) | 0.7304 | 0.414 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points64 |
U Values-- |
PseudopotentialsVASP PAW: Se In_d |
Final Energy/Atom-3.5982 eV |
Corrected Energy-28.7853 eV
-28.7853 eV = -28.7853 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 32714
- 71083
- 653590
Submitted by
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)