material

CuSe

ID:

mp-580226

DOI:

10.17188/1276763


Tags: Copper selenide (1/1)

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
Non-magnetic
Formation Energy / Atom
-0.082 eV

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

Energy Above Hull / Atom
0.046 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
5.92 g/cm3

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

Decomposes To
CuSe
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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

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%)

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]
C (mp-48) <1 0 0> <1 0 0> -0.002 211.6
SiC (mp-11714) <0 0 1> <1 1 0> 0.003 149.6
GaN (mp-804) <0 0 1> <1 1 0> 0.003 89.8
SiC (mp-7631) <0 0 1> <1 1 0> 0.003 149.6
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.004 128.7
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.006 239.3
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.006 228.8
SiC (mp-11714) <1 1 1> <1 1 1> 0.007 165.8
C (mp-66) <1 0 0> <0 0 1> 0.007 114.4
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.008 114.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.009 114.4
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.010 228.8
InP (mp-20351) <1 0 0> <0 0 1> 0.014 71.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.015 63.5
TiO2 (mp-390) <1 1 0> <1 1 0> 0.015 209.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.017 329.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.017 105.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.017 71.5
Te2W (mp-22693) <0 0 1> <1 0 1> 0.019 178.7
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.021 119.7
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.021 253.9
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.022 89.8
GaSb (mp-1156) <1 1 0> <1 1 0> 0.023 329.1
GaN (mp-804) <1 1 1> <1 0 1> 0.024 153.2
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.025 275.0
SiC (mp-7631) <1 1 1> <0 0 1> 0.028 243.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.029 329.1
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.030 119.7
InSb (mp-20012) <1 0 0> <1 0 1> 0.033 178.7
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.033 105.8
Ag (mp-124) <1 1 0> <1 1 1> 0.034 265.3
CdTe (mp-406) <1 0 0> <1 0 1> 0.037 178.7
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.039 265.3
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.040 204.3
ZrO2 (mp-2858) <1 1 1> <1 1 0> 0.041 209.4
WS2 (mp-224) <0 0 1> <1 1 0> 0.041 89.8
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.042 128.7
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.042 89.8
ZnO (mp-2133) <1 1 0> <1 1 0> 0.043 29.9
Ni (mp-23) <1 1 1> <1 1 1> 0.043 298.4
BN (mp-984) <1 0 1> <0 0 1> 0.044 243.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.045 14.3
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.046 190.4
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.047 314.6
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.048 84.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.049 71.5
SiC (mp-7631) <1 1 0> <1 1 0> 0.050 239.3
C (mp-66) <1 1 1> <1 0 0> 0.053 338.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.053 89.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.054 63.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
66 17 13 0 0 0
17 66 13 0 0 0
13 13 20 0 0 0
0 0 0 -2 0 0
0 0 0 0 -2 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
17.6 -2.6 -9.6 0 0 0
-2.6 17.6 -9.6 0 0 0
-9.6 -9.6 61.7 0 0 0
0 0 0 -490.1 0 0
0 0 0 0 -490.1 0
0 0 0 0 0 47.2
Shear Modulus GV
11 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
-6 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
-12.93
Poisson's Ratio
0.45

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Se
Final Energy/Atom
-3.8765 eV
Corrected Energy
-15.5061 eV
-15.5061 eV = -15.5061 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 162904

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)