material

CuSe2

ID:

mp-2280

DOI:

10.17188/1198989


Tags: Copper selenide (1/2) - II Copper selenide (1/2) Krutaite Copper perselenide

Material Details

Final Magnetic Moment
-0.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.079 eV

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

Energy Above Hull / Atom
0.008 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
6.30 g/cm3

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

Decomposes To
CuSe2
Band Gap
0.000 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
Pa3 [205]
Hall
-P 2ac 2ab 3
Point Group
m3
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
AlN (mp-661) <0 0 1> <1 1 1> 0.000 262.8
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.000 197.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.000 160.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.000 197.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.000 151.7
BN (mp-984) <0 0 1> <1 1 1> 0.001 65.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.001 65.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.003 151.7
GaN (mp-804) <1 1 0> <1 1 0> 0.003 321.9
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.005 189.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.006 197.1
Al (mp-134) <1 1 1> <1 1 1> 0.006 197.1
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.006 65.7
Cu (mp-30) <1 0 0> <1 0 0> 0.007 341.4
Mg (mp-153) <1 1 1> <1 0 0> 0.009 151.7
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.009 189.7
SiC (mp-7631) <0 0 1> <1 0 0> 0.014 265.5
SiC (mp-11714) <0 0 1> <1 0 0> 0.014 265.5
SiC (mp-8062) <1 1 1> <1 0 0> 0.014 265.5
C (mp-66) <1 0 0> <1 1 0> 0.018 268.2
SiC (mp-7631) <1 0 1> <1 0 0> 0.020 189.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.021 189.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.024 37.9
InAs (mp-20305) <1 1 0> <1 1 0> 0.025 53.6
InAs (mp-20305) <1 1 1> <1 1 1> 0.025 65.7
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.029 262.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.031 303.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.031 37.9
GaN (mp-804) <1 0 1> <1 1 0> 0.032 268.2
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.032 53.6
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.033 65.7
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.033 197.1
GaSe (mp-1943) <0 0 1> <1 1 1> 0.034 262.8
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.040 265.5
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.041 65.7
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.041 262.8
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.042 262.8
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.045 151.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.046 265.5
TePb (mp-19717) <1 0 0> <1 0 0> 0.047 341.4
C (mp-66) <1 1 0> <1 1 0> 0.051 53.6
C (mp-66) <1 1 1> <1 1 1> 0.051 65.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.052 151.7
CdS (mp-672) <0 0 1> <1 1 1> 0.053 197.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.054 214.6
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.054 262.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.056 37.9
SiC (mp-8062) <1 1 0> <1 1 0> 0.058 53.6
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.060 268.2
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.060 268.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
93 51 51 0 0 0
51 93 51 0 0 0
51 51 93 0 0 0
0 0 0 30 0 0
0 0 0 0 30 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
17.5 -6.2 -6.2 0 0 0
-6.2 17.5 -6.2 0 0 0
-6.2 -6.2 17.5 0 0 0
0 0 0 33.3 0 0
0 0 0 0 33.3 0
0 0 0 0 0 33.3
Shear Modulus GV
26 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
65 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Se
Final Energy/Atom
-3.7712 eV
Corrected Energy
-45.2546 eV
-45.2546 eV = -45.2546 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 94688
  • 243
  • 629046

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)