material
Cu5Si2S7
ID:
mp-510418
DOI:
10.17188/1262919
Final Magnetic Moment0.005 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-0.764 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. |
Density4.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
Electronic Structure
Band Structure and Density of States
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 spectra for every symmetrically equivalent absorption site in the structure.
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) | <0 0 1> | <1 0 0> | 304.9 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 304.9 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 304.9 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 122.0 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 304.9 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 304.9 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 122.0 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 243.9 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 156.9 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 183.0 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 304.9 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 304.9 |
| BN (mp-984) | <0 0 1> | <1 0 1> | 245.1 |
| BN (mp-984) | <1 1 0> | <1 0 0> | 304.9 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 243.9 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 183.0 |
| TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 304.9 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 103.9 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 243.9 |
| CdTe (mp-406) | <1 1 1> | <1 0 0> | 304.9 |
| TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 304.9 |
| MgO (mp-1265) | <1 0 0> | <1 0 0> | 183.0 |
| C (mp-66) | <1 0 0> | <1 0 0> | 304.9 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 304.9 |
| Mg (mp-153) | <1 0 0> | <1 0 0> | 304.9 |
| Mg (mp-153) | <1 0 1> | <1 0 0> | 304.9 |
| PbSe (mp-2201) | <1 0 0> | <1 0 0> | 122.0 |
| InSb (mp-20012) | <1 0 0> | <1 0 0> | 183.0 |
| InSb (mp-20012) | <1 1 1> | <1 0 0> | 304.9 |
| BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 243.9 |
| MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 304.9 |
| Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 183.0 |
| Ga2O3 (mp-886) | <1 1 -1> | <1 0 0> | 243.9 |
| C (mp-48) | <1 1 0> | <1 0 0> | 304.9 |
| CdSe (mp-2691) | <1 0 0> | <1 0 0> | 122.0 |
| WS2 (mp-224) | <1 0 0> | <1 0 0> | 183.0 |
| WS2 (mp-224) | <1 0 1> | <1 0 0> | 183.0 |
| C (mp-48) | <1 0 0> | <1 0 0> | 304.9 |
| WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 304.9 |
| ZrO2 (mp-2858) | <1 0 0> | <1 1 1> | 199.1 |
| SiC (mp-8062) | <1 1 0> | <1 0 0> | 243.9 |
| TiO2 (mp-390) | <1 0 0> | <1 0 0> | 183.0 |
| GaSb (mp-1156) | <1 0 0> | <1 0 0> | 122.0 |
| TiO2 (mp-390) | <1 1 0> | <1 0 0> | 304.9 |
| LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 304.9 |
| LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 304.9 |
| LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 183.0 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Cu2SiS3 (mp-9248) | 0.2065 | 0.011 | 3 |
| In11Cu9Se20 (mp-677803) | 0.2065 | 0.031 | 3 |
| Cu3PSe4 (mp-5756) | 0.2067 | 0.000 | 3 |
| Cu3PS4 (mp-3934) | 0.1498 | 0.000 | 3 |
| Cu2SiS3 (mp-561468) | 0.1917 | 0.135 | 3 |
| Cd2GaAgS4 (mp-6356) | 0.1532 | 0.000 | 4 |
| ZnCu2SiS4 (mp-977414) | 0.1335 | 0.002 | 4 |
| MnCu2SiS4 (mp-12023) | 0.1075 | 0.000 | 4 |
| Ag2SnHgSe4 (mp-10963) | 0.2084 | 0.000 | 4 |
| MnCu2GeS4 (mp-20474) | 0.2088 | 0.000 | 4 |
| ZnP2 (mp-2782) | 0.2186 | 0.000 | 2 |
| ZnP2 (mp-11025) | 0.2183 | 0.000 | 2 |
| BC5 (mp-1077743) | 0.2586 | 0.265 | 2 |
| BC7 (mp-1080030) | 0.2535 | 0.243 | 2 |
| BC7 (mp-1079046) | 0.2434 | 0.240 | 2 |
| Sn (mp-949028) | 0.3261 | 0.030 | 1 |
| Si (mp-971662) | 0.3243 | 0.064 | 1 |
| Si (mp-1079297) | 0.3958 | 0.074 | 1 |
| C (mp-1078845) | 0.3131 | 0.266 | 1 |
| C (mp-1080826) | 0.3587 | 0.299 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Si S |
Final Energy/Atom-4.7396 eV |
Corrected Energy-141.9969 eV
-141.9969 eV = -132.7085 eV (uncorrected energy) - 9.2884 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 31999
- 628848
Submitted by
User remarks:
- Pentacopper disilicon(II) 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)