material

Cu2Se

ID:

mp-16366

DOI:

10.17188/1191839


Tags: Copper(I) selenide Berzelianite

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
0.014 eV

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

Energy Above Hull / Atom
0.124 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
7.01 g/cm3

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

Decomposes To
Cu3Se2 + Cu
Band Gap
0.089 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • 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]
Si (mp-149) <1 0 0> <1 0 0> 0.000 269.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.000 269.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.002 134.7
SiC (mp-8062) <1 1 1> <1 1 1> 0.004 233.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.005 174.9
SiC (mp-7631) <0 0 1> <1 1 1> 0.008 58.3
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.009 168.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.010 58.3
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.010 168.3
AlN (mp-661) <0 0 1> <1 1 0> 0.012 238.0
ZnO (mp-2133) <0 0 1> <1 0 0> 0.014 168.3
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.016 95.2
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.016 168.3
BN (mp-984) <1 1 1> <1 1 0> 0.017 238.0
GaSe (mp-1943) <0 0 1> <1 1 0> 0.020 190.4
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.020 269.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.025 95.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.025 235.6
BN (mp-984) <0 0 1> <1 1 0> 0.029 190.4
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.032 269.3
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.032 67.3
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.032 95.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.032 303.0
Al (mp-134) <1 1 1> <1 0 0> 0.033 168.3
Mg (mp-153) <1 0 0> <1 1 0> 0.033 285.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.036 303.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.039 33.7
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.039 142.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.040 47.6
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.041 168.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.041 303.0
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.044 303.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.046 303.0
WS2 (mp-224) <1 1 0> <1 1 1> 0.052 233.2
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.054 142.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.055 269.3
Mg (mp-153) <1 1 1> <1 0 0> 0.056 269.3
TiO2 (mp-390) <1 0 0> <1 0 0> 0.059 336.6
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.066 95.2
C (mp-66) <1 1 0> <1 1 0> 0.068 142.8
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.069 235.6
GaN (mp-804) <1 0 0> <1 1 0> 0.071 333.3
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.072 303.0
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.076 190.4
C (mp-66) <1 0 0> <1 0 0> 0.078 168.3
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.079 233.2
GaP (mp-2490) <1 0 0> <1 0 0> 0.079 269.3
BN (mp-984) <1 1 0> <1 1 0> 0.080 333.3
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.080 190.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.080 285.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
89 85 85 0 0 -0
85 89 85 -0 0 0
85 85 89 0 -0 0
0 -0 0 17 0 0
0 0 -0 0 17 0
-0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
177.9 -87 -87 0 0 0
-87 177.9 -87 0 0 0
-87 -87 177.9 0 0 0
0 0 0 57.9 0 0
0 0 0 0 57.9 0
0 0 0 0 0 57.9
Shear Modulus GV
11 GPa
Bulk Modulus KV
86 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
86 GPa
Elastic Anisotropy
8.70
Poisson's Ratio
0.46

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Se
Final Energy/Atom
-3.8819 eV
Corrected Energy
-11.6457 eV
-11.6457 eV = -11.6457 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 56025

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)