material

CuSe2

ID:

mp-2000

DOI:

10.17188/1195176


Tags: Copper selenide (1/2) 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
-0.087 eV

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

Energy Above Hull / Atom
0.000 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
6.16 g/cm3

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

Decomposes To
Stable
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
Pnnm [58]
Hall
-P 2 2n
Point Group
mmm
Crystal System
orthorhombic

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]
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.005 262.5
SiC (mp-7631) <1 0 0> <1 0 0> 0.010 94.1
PbS (mp-21276) <1 0 0> <0 0 1> 0.011 288.2
SiC (mp-7631) <1 1 0> <0 1 1> 0.012 244.1
DyScO3 (mp-31120) <1 0 0> <0 1 1> 0.013 91.5
AlN (mp-661) <1 0 1> <0 1 0> 0.015 71.1
AlN (mp-661) <1 0 0> <1 0 0> 0.017 31.4
SiC (mp-7631) <1 1 1> <0 1 1> 0.017 244.1
NaCl (mp-22862) <1 1 0> <0 1 1> 0.017 91.5
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.022 110.3
TiO2 (mp-390) <1 0 1> <0 1 0> 0.027 118.5
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.027 91.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.028 57.6
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.029 294.2
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.030 172.9
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.032 172.9
GaSe (mp-1943) <1 0 0> <0 0 1> 0.032 134.5
TbScO3 (mp-31119) <1 0 0> <0 1 1> 0.033 91.5
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.034 314.4
SiC (mp-11714) <1 1 0> <0 0 1> 0.034 269.0
Y3Fe5O12 (mp-19648) <1 0 0> <1 1 0> 0.035 157.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.036 345.9
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.036 165.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.037 211.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.037 211.4
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.038 218.7
Au (mp-81) <1 0 0> <1 1 0> 0.038 157.2
Mg (mp-153) <0 0 1> <0 0 1> 0.038 211.4
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.039 39.3
WS2 (mp-224) <1 0 1> <0 0 1> 0.040 230.6
PbSe (mp-2201) <1 1 0> <0 1 0> 0.044 165.9
GaSe (mp-1943) <0 0 1> <0 1 1> 0.047 152.5
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.049 307.4
Al (mp-134) <1 1 0> <0 1 1> 0.053 91.5
LaF3 (mp-905) <0 0 1> <1 0 1> 0.055 183.9
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.055 165.9
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.055 175.0
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.062 183.9
GaSb (mp-1156) <1 1 0> <0 1 0> 0.063 165.9
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.064 153.7
BN (mp-984) <1 0 1> <0 1 1> 0.064 61.0
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.066 314.4
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.066 196.5
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.068 196.5
Ag (mp-124) <1 0 0> <1 1 0> 0.068 157.2
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.070 288.2
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.071 314.4
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.074 110.3
LaF3 (mp-905) <1 1 0> <1 0 1> 0.077 183.9
Ag (mp-124) <1 1 0> <1 0 1> 0.079 73.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
117 57 42 0 0 0
57 88 47 0 0 0
42 47 87 0 0 0
0 0 0 24 0 0
0 0 0 0 16 0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
12.8 -7.1 -2.3 0 0 0
-7.1 20 -7.5 0 0 0
-2.3 -7.5 16.7 0 0 0
0 0 0 42.1 0 0
0 0 0 0 61 0
0 0 0 0 0 28.6
Shear Modulus GV
25 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
64 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
64 GPa
Elastic Anisotropy
0.47
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Se
Final Energy/Atom
-3.7791 eV
Corrected Energy
-22.6747 eV
-22.6747 eV = -22.6747 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 629033
  • 242
  • 629028
  • 25717
  • 42118

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)