material
Ce2InCuSe5
ID:
mp-642448
DOI:
10.17188/1280123
Final Magnetic Moment7.767 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-1.192 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density6.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCe2Se3 + InCuSe2 |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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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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] |
|---|---|---|---|
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 99.2 |
| GaAs (mp-2534) | <1 1 0> | <0 1 0> | 142.1 |
| GaAs (mp-2534) | <1 1 1> | <0 1 1> | 173.3 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 248.1 |
| BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 213.1 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 248.1 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.9 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 347.3 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 49.6 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 213.1 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 142.1 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 248.1 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 71.0 |
| SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 213.1 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 248.1 |
| Te2W (mp-22693) | <0 1 1> | <0 1 0> | 284.1 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 248.1 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 347.3 |
| DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 284.1 |
| DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 142.1 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 198.5 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 148.9 |
| InAs (mp-20305) | <1 1 0> | <0 1 0> | 213.1 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 99.2 |
| ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 142.1 |
| ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 173.3 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 297.7 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 49.6 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 148.9 |
| Al (mp-134) | <1 1 0> | <0 1 0> | 71.0 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 347.3 |
| TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 284.1 |
| SiC (mp-7631) | <0 0 1> | <0 1 1> | 173.3 |
| Ag (mp-124) | <1 0 0> | <0 1 1> | 86.6 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 49.6 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 248.1 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 347.3 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 99.2 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 148.9 |
| Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 213.1 |
| Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 248.1 |
| MgO (mp-1265) | <1 1 1> | <0 0 1> | 248.1 |
| Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 248.1 |
| Bi2Se3 (mp-541837) | <1 0 1> | <0 0 1> | 248.1 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 49.6 |
| TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 198.5 |
| TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 99.2 |
| PbS (mp-21276) | <1 1 0> | <0 1 0> | 213.1 |
| GaP (mp-2490) | <1 0 0> | <0 0 1> | 148.9 |
| InP (mp-20351) | <1 0 0> | <0 1 1> | 173.3 |
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 |
|---|---|---|---|
| BaZrSe3 (mp-998427) | 0.6807 | 0.000 | 3 |
| Rb3BiBr6 (mp-27147) | 0.6737 | 0.000 | 3 |
| SrZrS3 (mp-558760) | 0.6748 | 0.000 | 3 |
| SrZrSe3 (mp-541570) | 0.6801 | 0.028 | 3 |
| RbCaBr3 (mp-998536) | 0.6947 | 0.000 | 3 |
| Ca2CoRhO6 (mvc-13129) | 0.6203 | 0.146 | 4 |
| Ca5Mn2(NiO6)2 (mvc-13112) | 0.7228 | 0.091 | 4 |
| Ca2FeRhO6 (mvc-14247) | 0.7289 | 0.124 | 4 |
| La2InCuSe5 (mp-21390) | 0.1561 | 0.007 | 4 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce In_d Cu_pv Se |
Final Energy/Atom-5.2074 eV |
Corrected Energy-187.4664 eV
-187.4664 eV = -187.4664 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 156973
Submitted by
User remarks:
- Dicerium copper(I) indium selenide
- High pressure experimental phase
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)