material
Co27Se32
ID:
mp-684829
DOI:
10.17188/1284015
Final Magnetic Moment10.393 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-0.230 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.055 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. |
Density7.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo3Se4 + Co9Se8 |
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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 1 1> | <0 1 -1> | 255.9 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 108.9 |
| GaN (mp-804) | <1 1 0> | <0 1 0> | 293.3 |
| InAs (mp-20305) | <1 1 0> | <1 0 -1> | 108.9 |
| CdS (mp-672) | <1 0 0> | <1 1 -1> | 171.4 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 195.8 |
| YVO4 (mp-19133) | <1 1 0> | <0 1 -1> | 127.9 |
| Ag (mp-124) | <1 1 0> | <0 1 1> | 148.1 |
| LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 148.1 |
| TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 217.8 |
| LiTaO3 (mp-3666) | <1 0 0> | <0 1 1> | 148.1 |
| MgO (mp-1265) | <1 1 1> | <0 1 -1> | 127.9 |
| TiO2 (mp-2657) | <1 0 1> | <1 -1 -1> | 232.1 |
| TiO2 (mp-2657) | <1 1 0> | <0 1 -1> | 255.9 |
| C (mp-66) | <1 1 0> | <1 0 -1> | 108.9 |
| Mg (mp-153) | <1 1 0> | <0 1 0> | 293.3 |
| Mg (mp-153) | <1 0 0> | <1 0 -1> | 217.8 |
| InP (mp-20351) | <1 1 0> | <0 1 1> | 148.1 |
| Ni (mp-23) | <1 0 0> | <0 1 1> | 148.1 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 293.7 |
| PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 108.9 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 1 -1> | 255.9 |
| SiC (mp-11714) | <1 0 0> | <0 1 -1> | 127.9 |
| Au (mp-81) | <1 1 0> | <0 1 1> | 148.1 |
| CdSe (mp-2691) | <1 1 0> | <1 0 -1> | 108.9 |
| WS2 (mp-224) | <1 0 0> | <1 0 0> | 229.7 |
| WS2 (mp-224) | <1 1 0> | <1 -1 -1> | 232.1 |
| ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 195.5 |
| Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 1 1> | 148.1 |
| YAlO3 (mp-3792) | <1 0 1> | <0 1 0> | 97.8 |
| SiC (mp-8062) | <1 1 0> | <1 0 -1> | 108.9 |
| TiO2 (mp-390) | <1 0 1> | <0 1 0> | 195.5 |
| MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 293.3 |
| MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 183.0 |
| Cu (mp-30) | <1 1 0> | <1 -1 0> | 109.6 |
| GaSb (mp-1156) | <1 1 0> | <1 0 -1> | 108.9 |
| GaTe (mp-542812) | <0 0 1> | <1 -1 0> | 219.3 |
| ZnTe (mp-2176) | <1 1 0> | <1 0 -1> | 108.9 |
| Fe2O3 (mp-24972) | <1 0 0> | <0 1 0> | 293.3 |
| Fe2O3 (mp-24972) | <1 0 1> | <0 1 0> | 293.3 |
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 |
|---|---|---|---|
| Co2NiSe4 (mp-1025190) | 0.4384 | 0.009 | 3 |
| Fe(NiSe2)2 (mp-1025359) | 0.4585 | 0.060 | 3 |
| Cr(RhSe2)2 (mp-1077996) | 0.4475 | 0.043 | 3 |
| Fe(RhSe2)2 (mp-1078162) | 0.4524 | 0.045 | 3 |
| Ni(RhSe2)2 (mp-4852) | 0.4530 | 0.042 | 3 |
| AgBi2Se3Cl (mp-569939) | 0.7470 | 0.004 | 4 |
| AgBi2S3Cl (mp-558368) | 0.7064 | 0.008 | 4 |
| Ni3Se4 (mp-573) | 0.5160 | 0.032 | 2 |
| Co17Se20 (mp-685129) | 0.0557 | 0.059 | 2 |
| Co3Se4 (mp-11800) | 0.4363 | 0.017 | 2 |
| Te4Rh3 (mp-1025159) | 0.5112 | 0.000 | 2 |
| Co3Se4 (mp-569023) | 0.4377 | 0.017 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co Se |
Final Energy/Atom-5.3788 eV |
Corrected Energy-317.3501 eV
-317.3501 eV = -317.3501 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
User remarks:
- Ordering of Disordered Crystal
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)