material

CrCuSe2

ID:

mp-568587

DOI:

10.17188/1274529

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: High pressure experimental phase Copper chromium diselenide Chromium copper selenide (1/1/2) Copper(I) chromium selenide

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
Ferri
Formation Energy / Atom
-0.361 eV

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

Energy Above Hull / Atom
0.058 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
5.86 g/cm3

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

Decomposes To
Cr2CuSe4 + Cu
Band Gap
0.081 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

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 elastic energy [meV] MCIA [Å2]
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.000 158.1
Ni (mp-23) <1 1 1> <0 0 1> 0.001 85.1
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.002 214.4
Cu (mp-30) <1 1 1> <0 0 1> 0.004 158.1
GaP (mp-2490) <1 1 1> <0 0 1> 0.006 158.1
Ge (mp-32) <1 1 1> <0 0 1> 0.008 231.0
Al (mp-134) <1 1 1> <0 0 1> 0.008 85.1
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.018 364.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.020 231.0
AlN (mp-661) <0 0 1> <0 0 1> 0.023 109.4
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.024 304.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.026 255.4
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.029 194.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.032 85.1
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.032 48.6
GaAs (mp-2534) <1 1 1> <0 0 1> 0.034 231.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.052 231.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.058 194.6
C (mp-48) <1 0 0> <0 0 1> 0.059 231.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.060 231.0
BN (mp-984) <0 0 1> <0 0 1> 0.063 48.6
C (mp-48) <0 0 1> <0 0 1> 0.064 36.5
CdTe (mp-406) <1 1 1> <0 0 1> 0.065 231.0
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.066 255.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.070 231.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.070 158.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.071 194.6
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.082 255.4
SiC (mp-8062) <1 1 0> <0 0 1> 0.088 243.2
NaCl (mp-22862) <1 1 0> <0 0 1> 0.092 182.4
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.094 133.8
BN (mp-984) <1 1 1> <0 0 1> 0.099 206.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.102 109.4
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.109 255.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.110 109.4
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.111 97.3
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.112 182.4
KCl (mp-23193) <1 1 0> <0 0 1> 0.116 291.8
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.119 182.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.119 158.1
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.121 121.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.124 109.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.124 206.7
CdS (mp-672) <1 0 1> <0 0 1> 0.125 328.3
NaCl (mp-22862) <1 0 0> <0 0 1> 0.127 255.4
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.134 231.0
Si (mp-149) <1 1 1> <0 0 1> 0.137 158.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.139 194.6
Al (mp-134) <1 0 0> <1 1 0> 0.139 247.6
AlN (mp-661) <1 1 0> <0 0 1> 0.142 304.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
111 47 57 -5 0 -0
47 111 57 5 -0 -0
57 57 158 0 0 -0
-5 5 0 28 -0 -0
0 -0 0 -0 28 -5
-0 -0 -0 -0 -5 32
Compliance Tensor Sij (10-12Pa-1)
12.4 -3.8 -3.1 3.1 0 0
-3.8 12.4 -3.1 -3.1 0 0
-3.1 -3.1 8.6 0 0 0
3.1 -3.1 0 37 0 0
0 0 0 0 37 6.2
0 0 0 0 6.2 32.5
Shear Modulus GV
32 GPa
Bulk Modulus KV
78 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
75 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
77 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.32

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.00000 0.00000 -0.00000 -0.00000 0.01843 -0.00621
-0.00621 0.00621 0.00000 0.01843 -0.00000 0.00000
0.01843 0.01843 -0.06857 0.00000 -0.00000 -0.00000
Piezoelectric Modulus ‖eijmax
0.07336 C/m2
Crystallographic Direction vmax
-0.00000
-0.00000
-1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
19.91 -0.00 -0.00
-0.00 19.91 0.00
-0.00 0.00 19.89
Dielectric Tensor εij (total)
23.93 -0.00 -0.00
-0.00 23.93 0.00
-0.00 0.00 21.29
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.63
Polycrystalline dielectric constant εpoly
(total)
6.63
Refractive Index n
2.58
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiFe(BiO3)2 (mp-560185) 0.6568 0.013 4
Na2Li2FeO4 (mp-25538) 0.6559 0.053 4
Na2Li2CoO4 (mp-763254) 0.6498 0.022 4
LiMn7(O3F)3 (mp-765039) 0.6819 0.087 4
LiMn2OF3 (mp-767188) 0.6894 0.073 4
BiO2 (mvc-9397) 0.7492 0.175 2
Bi2Rh (mp-23217) 0.7208 0.000 2
CoSb2 (mp-755) 0.7266 0.003 2
P3Ru (mp-28400) 0.6124 0.000 2
CrCuSe2 (mp-7861) 0.5377 0.247 3
NiAgTe2 (mp-976804) 0.5181 0.116 3
CrAgTe2 (mp-1018084) 0.5641 0.041 3
NiAgSe2 (mp-1018020) 0.5707 0.054 3
CrCuS2 (mp-5862) 0.2019 0.039 3
NaZr2SN2Cl (mp-679669) 0.6813 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: Cr_pv Cu_pv Se
Final Energy/Atom
-5.5401 eV
Corrected Energy
-22.1606 eV
-22.1606 eV = -22.1606 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24798
  • 187401
  • 625799
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper(I) chromium selenide

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)