material

InCuSe2

ID:

mp-22811

DOI:

10.17188/1198997


Tags: Copper(I) indium selenide (1/1/2) Copper(I) indium diselenide Copper indium diselenide Chalcopyrite Dicopper(I) diindium selenide Copper(I) indium selenide

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
NM
Formation Energy / Atom
-0.669 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
5.48 g/cm3

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

Decomposes To
Stable
Band Gap
0.199 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
I42d [122]
Hall
I 4 2bw
Point Group
42m
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 28740 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR
* Topological insulator
Split Elementary Band Representations

Band Structure and Density of States

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

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%)

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
GaTe (mp-542812) <0 0 1> <1 1 0> 294.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 276.5
SiC (mp-8062) <1 0 0> <0 0 1> 172.8
Ag (mp-124) <1 0 0> <0 0 1> 34.6
TiO2 (mp-2657) <0 0 1> <0 0 1> 172.8
TePb (mp-19717) <1 0 0> <0 0 1> 172.8
PbSe (mp-2201) <1 0 0> <0 0 1> 311.0
Ag (mp-124) <1 1 0> <1 1 0> 98.1
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 311.0
Ga2O3 (mp-886) <1 1 0> <1 1 0> 294.4
Au (mp-81) <1 1 0> <1 1 0> 98.1
TiO2 (mp-2657) <1 1 1> <1 0 1> 232.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 138.2
GaSb (mp-1156) <1 0 0> <0 0 1> 311.0
Ni (mp-23) <1 1 0> <1 1 0> 294.4
Au (mp-81) <1 1 1> <0 0 1> 241.9
Cu (mp-30) <1 1 0> <1 1 0> 294.4
Au (mp-81) <1 0 0> <0 0 1> 34.6
CsI (mp-614603) <1 0 0> <0 0 1> 311.0
CdSe (mp-2691) <1 0 0> <0 0 1> 311.0
Mg (mp-153) <1 0 1> <0 0 1> 207.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 276.5
CaF2 (mp-2741) <1 0 0> <0 0 1> 276.5
GaSe (mp-1943) <1 1 0> <1 0 1> 232.5
Ag (mp-124) <1 1 1> <0 0 1> 241.9
MgO (mp-1265) <1 0 0> <0 0 1> 311.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 241.9
TiO2 (mp-2657) <1 1 0> <1 0 1> 77.5
SiC (mp-11714) <1 0 0> <0 0 1> 345.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 138.2
Ni (mp-23) <1 0 0> <0 0 1> 311.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 172.8
YAlO3 (mp-3792) <1 1 0> <0 0 1> 276.5
GaN (mp-804) <1 0 1> <0 0 1> 207.4
GaN (mp-804) <1 1 1> <0 0 1> 276.5
GaP (mp-2490) <1 0 0> <0 0 1> 276.5
ZnO (mp-2133) <0 0 1> <0 0 1> 345.6
C (mp-66) <1 1 0> <1 1 0> 196.2
SiC (mp-8062) <1 1 0> <1 1 0> 294.4
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 311.0
BN (mp-984) <0 0 1> <1 0 0> 208.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 276.5
Ga2O3 (mp-886) <1 0 0> <1 0 1> 232.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 311.0
CdS (mp-672) <0 0 1> <0 0 1> 241.9
Mg (mp-153) <1 1 1> <0 0 1> 276.5
Cu (mp-30) <1 0 0> <0 0 1> 172.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 311.0
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 311.0
InAs (mp-20305) <1 0 0> <0 0 1> 311.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
71 45 44 0 0 0
45 71 44 0 0 0
44 44 69 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)
27.5 -10.9 -10.5 0 0 0
-10.9 27.5 -10.5 0 0 0
-10.5 -10.5 27.7 0 0 0
0 0 0 32.9 0 0
0 0 0 0 32.9 0
0 0 0 0 0 33.2
Shear Modulus GV
23 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
0.89
Poisson's Ratio
0.32

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.21383 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.21383 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.19061
Piezoelectric Modulus ‖eijmax
0.21383 C/m2
Crystallographic Direction vmax
-1.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
16.69 0.00 -0.00
0.00 16.69 -0.00
-0.00 -0.00 16.07
Dielectric Tensor εij (total)
19.83 0.00 -0.00
0.00 19.83 -0.00
-0.00 -0.00 19.95
Polycrystalline dielectric constant εpoly
(electronic contribution)
16.48
Polycrystalline dielectric constant εpoly
(total)
19.87
Refractive Index n
4.06
Potentially ferroelectric?
Unknown

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -3.892 25.520 3.005 7.433
pack_evans_james -3.892 25.522 0.333 3.812
vinet -3.893 25.498 3.071 5.873
tait -3.893 25.500 0.336 5.978
birch_euler -3.893 25.514 0.378 0.840
pourier_tarantola -3.895 25.486 0.059 2.900
birch_lagrange -3.900 25.497 0.221 6.485
murnaghan -3.891 25.554 0.324 3.644
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BeGeP2 (mp-1013527) 0.0357 0.000 3
BeGeAs2 (mp-1009088) 0.0139 0.000 3
InCuS2 (mp-22736) 0.0185 0.000 3
InCuTe2 (mp-22261) 0.0568 0.000 3
CuAsSe2 (mp-33975) 0.0425 0.135 3
MnCu2SnSe4 (mp-22400) 0.1448 0.000 4
CdCu2SnSe4 (mp-16565) 0.1402 0.006 4
ZnCu2SnSe4 (mvc-16089) 0.1453 0.009 4
LiIn2CuSe4 (mp-1079491) 0.1314 0.004 4
ZnCu2SnS4 (mp-1025500) 0.1523 0.003 4
BeP2 (mp-27148) 0.1876 0.000 2
CuI (mp-673245) 0.2029 0.008 2
BC5 (mp-1018649) 0.2063 0.278 2
BC7 (mp-1079046) 0.1931 0.246 2
BC5 (mp-1095514) 0.1716 0.302 2
Sn (mp-949028) 0.1990 0.030 1
C (mp-611448) 0.2620 0.143 1
Si (mp-971662) 0.2003 0.064 1
C (mp-569517) 0.2621 0.145 1
C (mp-569567) 0.2619 0.144 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Cu-poor Cu(In,Ga)Se2 (Cu/(Ga+In)<1) absorbers were grown with the well-documented three-stage process [28, 29], in order to test the TCO on commercially relevant material. The composition of the absor [...]
CuInSe2 films were deposited onto glass, In2O3/glass, In2O3/Si held at 520K. Single-phase and polycrystalline pre-synthesized CuInSe2 was used as source material for stepwise flash evaporation. The d [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition InCuSe2.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: In_d Cu_pv Se
Final Energy/Atom
-3.8933 eV
Corrected Energy
-33.0343 eV
Uncorrected energy = -31.1463 eV Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV Corrected energy = -33.0343 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 68334
  • 628099
  • 628086
  • 183469
  • 656270
  • 154406
  • 28740
  • 247510
  • 73351
  • 154983
  • 250247
  • 628091
  • 628101
  • 187329
  • 154407
  • 659042
  • 290460
  • 154405
  • 628110
  • 86871
  • 628103
  • 84027
  • 91864
  • 86870
  • 657666
  • 602951
  • 192172
  • 628094
  • 86872
  • 86873
  • 154408
  • 628106
  • 70051
  • 656942
  • 628115
  • 603515
  • 600583
  • 169046
  • 628089
  • 628096
  • 154409
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User remarks:
  • Copper(I) indium 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)