material

CrCuS2

ID:

mp-5862

DOI:

10.17188/1277151


Tags: Chromium copper sulfide (1/1/2) Copper(I) chromium sulfide Copper dithiochromate(III) Copper(I) chromium disulfide High pressure experimental phase

Material Details

Final Magnetic Moment
3.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.845 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.039 eV

The 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.

Density
4.54 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Cr2CuS4 + Cu
Band Gap
0.343 eV

In 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.

Space Group

Hermann Mauguin
R3m [160]
Hall
R 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material

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

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaAs (mp-2534) <1 1 1> <0 0 1> 0.000 172.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.001 139.7
Cu (mp-30) <1 1 1> <0 0 1> 0.002 204.2
Ge (mp-32) <1 1 1> <0 0 1> 0.006 172.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.007 172.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.010 204.2
C (mp-48) <1 1 0> <0 0 1> 0.013 333.2
Ni (mp-23) <1 0 0> <0 0 1> 0.025 86.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.028 204.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.028 75.2
Mg (mp-153) <1 1 1> <0 0 1> 0.028 150.5
Mg (mp-153) <1 1 0> <0 0 1> 0.028 290.2
Al (mp-134) <1 0 0> <0 0 1> 0.031 344.0
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.034 268.7
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.038 354.7
LiF (mp-1138) <1 1 1> <0 0 1> 0.051 204.2
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.054 333.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.062 75.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.067 75.2
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.073 96.7
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.075 258.0
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.080 182.7
InSb (mp-20012) <1 1 1> <0 0 1> 0.083 75.2
CdS (mp-672) <0 0 1> <0 0 1> 0.084 139.7
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.089 225.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.091 204.2
LaF3 (mp-905) <1 1 0> <0 0 1> 0.092 279.5
InAs (mp-20305) <1 1 0> <1 0 0> 0.094 323.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.099 204.2
TiO2 (mp-390) <1 0 1> <0 0 1> 0.101 279.5
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.101 323.4
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.106 323.4
Si (mp-149) <1 1 1> <0 0 1> 0.106 204.2
BN (mp-984) <1 1 0> <0 0 1> 0.109 268.7
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.110 268.7
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.111 225.7
MgO (mp-1265) <1 1 0> <0 0 1> 0.111 129.0
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.116 354.7
Au (mp-81) <1 0 0> <0 0 1> 0.123 193.5
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.125 279.5
GaSb (mp-1156) <1 1 1> <0 0 1> 0.127 204.2
SiC (mp-7631) <1 1 0> <0 0 1> 0.128 161.2
GaN (mp-804) <1 1 0> <0 0 1> 0.133 290.2
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.136 161.2
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.138 224.1
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.141 225.7
GaN (mp-804) <1 0 0> <0 0 1> 0.144 268.7
GaN (mp-804) <1 1 1> <0 0 1> 0.145 150.5
Mg (mp-153) <1 0 1> <0 0 1> 0.149 204.2
CdS (mp-672) <1 1 1> <0 0 1> 0.160 258.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
140 55 68 -6 0 -0
55 140 68 6 -0 -0
68 68 204 0 0 -0
-6 6 0 35 -0 -0
0 -0 0 -0 35 -6
-0 -0 -0 -0 -6 43
Compliance Tensor Sij (10-12Pa-1)
9.4 -2.7 -2.2 2 0 0
-2.7 9.4 -2.2 -2 0 0
-2.2 -2.2 6.4 0 0 0
2 -2 0 29.1 0 0
0 0 0 0 29.1 4
0 0 0 0 4 24
Shear Modulus GV
42 GPa
Bulk Modulus KV
96 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
92 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
94 GPa
Elastic Anisotropy
0.32
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiFe(BiO3)2 (mp-560185) 0.5713 0.013 4
LiMn7(O3F)3 (mp-765039) 0.6095 0.087 4
LiV2O3F (mp-765841) 0.6287 0.107 4
LiMn2OF3 (mp-767188) 0.6261 0.073 4
LiFe2OF3 (mp-778870) 0.6152 0.043 4
ReN2 (mp-1019077) 0.6930 0.046 2
CoSb2 (mp-755) 0.7044 0.003 2
Bi2Pt (mp-568531) 0.7033 0.000 2
P3Ru (mp-28400) 0.6165 0.000 2
Fe2O3 (mp-715572) 0.6905 0.000 2
CrCuSe2 (mp-7861) 0.3563 0.247 3
CrCuSe2 (mp-568587) 0.2019 0.058 3
NiAgTe2 (mp-976804) 0.4307 0.116 3
CrAgSe2 (mp-3532) 0.4262 0.000 3
NiAgSe2 (mp-1018020) 0.4299 0.054 3
NaZr2SN2Cl (mp-679669) 0.7227 0.077 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: S Cr_pv Cu_pv
Final Energy/Atom
-6.0108 eV
Corrected Energy
-25.3701 eV
-25.3701 eV = -24.0432 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42394
  • 42393
  • 625764
  • 100594
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper(I) chromium 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)