material

CuAsSe2

ID:

mp-29643

DOI:

10.17188/1204130

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: Copper(I) arsenic selenide - II High pressure experimental phase

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
-0.029 eV

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

Energy Above Hull / Atom
0.109 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
5.03 g/cm3

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

Decomposes To
CuAsSe + As2Se3 + Cu3AsSe4
Band Gap
0.325 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
R3m [160]
Hall
R 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

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

sign indicates spin ↑ ↓

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]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 217.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 217.1
CdS (mp-672) <0 0 1> <0 0 1> 200.4
CdS (mp-672) <1 1 1> <0 0 1> 317.3
AlN (mp-661) <0 0 1> <0 0 1> 217.1
AlN (mp-661) <1 0 0> <0 0 1> 334.0
AlN (mp-661) <1 0 1> <0 0 1> 200.4
AlN (mp-661) <1 1 0> <0 0 1> 300.6
AlN (mp-661) <1 1 1> <0 0 1> 217.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 150.3
CeO2 (mp-20194) <1 1 0> <0 0 1> 300.6
CeO2 (mp-20194) <1 1 1> <0 0 1> 50.1
LiF (mp-1138) <1 1 1> <0 0 1> 116.9
Te2W (mp-22693) <0 1 0> <0 0 1> 267.2
GaAs (mp-2534) <1 0 0> <1 0 0> 308.6
GaAs (mp-2534) <1 1 0> <0 0 1> 334.0
GaAs (mp-2534) <1 1 1> <0 0 1> 217.1
BaF2 (mp-1029) <1 0 0> <0 0 1> 200.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 66.8
TePb (mp-19717) <1 0 0> <0 0 1> 350.7
TePb (mp-19717) <1 1 0> <1 0 1> 236.8
TePb (mp-19717) <1 1 1> <0 0 1> 217.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 150.3
Te2Mo (mp-602) <1 0 0> <0 0 1> 267.2
Te2Mo (mp-602) <1 0 1> <0 0 1> 267.2
GaN (mp-804) <0 0 1> <0 0 1> 116.9
GaN (mp-804) <1 0 0> <0 0 1> 350.7
GaN (mp-804) <1 0 1> <0 0 1> 250.5
GaN (mp-804) <1 1 0> <0 0 1> 200.4
Ag (mp-124) <1 0 0> <0 0 1> 350.7
Ag (mp-124) <1 1 0> <1 0 1> 315.8
Ag (mp-124) <1 1 1> <0 0 1> 116.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 16.7
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 133.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 66.8
SiO2 (mp-6930) <1 0 0> <0 0 1> 283.9
SiO2 (mp-6930) <1 1 0> <0 0 1> 334.0
SiO2 (mp-6930) <1 1 1> <0 0 1> 267.2
KCl (mp-23193) <1 0 0> <0 0 1> 200.4
KCl (mp-23193) <1 1 0> <1 0 0> 231.5
GaSe (mp-1943) <0 0 1> <0 0 1> 50.1
GaSe (mp-1943) <1 0 0> <1 1 0> 133.6
GaSe (mp-1943) <1 1 0> <1 0 0> 231.5
KCl (mp-23193) <1 1 1> <0 0 1> 66.8
BN (mp-984) <0 0 1> <0 0 1> 16.7
BN (mp-984) <1 0 0> <0 0 1> 133.6
BN (mp-984) <1 0 1> <0 0 1> 183.7
BN (mp-984) <1 1 0> <0 0 1> 33.4
BN (mp-984) <1 1 1> <1 0 1> 236.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 217.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
68 55 12 -5 0 0
55 68 12 5 0 0
12 12 57 0 0 0
-5 5 0 18 0 0
0 0 0 0 18 -5
0 0 0 0 -5 7
Compliance Tensor Sij (10-12Pa-1)
50.9 -42.4 -1.8 24.9 0 0
-42.4 50.9 -1.8 -24.9 0 0
-1.8 -1.8 18.2 0 0 0
24.9 -24.9 0 67.5 0 0
0 0 0 0 67.5 49.7
0 0 0 0 49.7 186.5
Shear Modulus GV
16 GPa
Bulk Modulus KV
39 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
36 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
38 GPa
Elastic Anisotropy
3.95
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AgAsS (mp-984714) 0.6246 0.008 3
AgAsSe (mp-985442) 0.5341 0.013 3
Li2BiO3 (mp-755487) 0.6192 0.091 3
Fe2CuS3 (mp-603934) 0.6060 0.372 3
Zn2ReN3 (mp-1029257) 0.5617 0.000 3
Li2AlFeO4 (mp-770698) 0.6551 0.095 4
Li2AlVO4 (mp-770183) 0.6909 0.087 4
Li2AlNiO4 (mp-770084) 0.7097 0.082 4
CdAg2GeS4 (mp-554105) 0.6941 0.000 4
Na2CdSnS4 (mp-561075) 0.6836 0.000 4
BC (mp-984728) 0.4620 0.541 2
SiB (mp-978495) 0.4637 0.413 2
BN (mp-644751) 0.5626 0.271 2
ZnP (mp-971863) 0.4561 0.320 2
NbN (mp-999355) 0.4916 0.381 2
Si (mp-1079297) 0.5160 0.071 1
C (mp-1008395) 0.6848 0.331 1
C (mp-24) 0.6692 0.831 1
C (mp-1080826) 0.5567 0.296 1
Si (mp-1095269) 0.4390 0.090 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cu_pv As Se
Final Energy/Atom
-3.9626 eV
Corrected Energy
-15.8505 eV
-15.8505 eV = -15.8505 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42884
Submitted by
User remarks:
  • Copper(I) arsenic selenide - II
  • High pressure experimental phase

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)