material

AlCuS2
ID:

mp-4979
DOI:

10.17188/1208528

Tags: Aluminium copper(I) sulfide Copper aluminium disulfide Copper(I) aluminium sulfide Copper(I) aluminum sulfide

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
-1.144 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
3.44 g/cm3

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

Decomposes To
Stable
Band Gap
1.694 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

Band Structure

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

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
InP (mp-20351) <1 0 0> <0 0 1> 0.000 141.9
Mg (mp-153) <1 0 1> <1 0 1> 0.011 188.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.015 198.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.017 198.6
DyScO3 (mp-31120) <1 1 0> <1 1 1> 0.037 252.9
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.041 314.5
ZnO (mp-2133) <1 1 1> <1 1 1> 0.046 252.9
TbScO3 (mp-31119) <1 1 0> <1 1 1> 0.047 252.9
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.061 314.5
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.062 312.1
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.065 317.5
TiO2 (mp-390) <1 0 1> <1 1 0> 0.065 79.4
GaN (mp-804) <1 0 1> <1 0 1> 0.072 188.7
Cu (mp-30) <1 1 0> <1 1 0> 0.077 317.5
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.083 317.5
C (mp-66) <1 0 0> <0 0 1> 0.087 113.5
Ni (mp-23) <1 0 0> <1 0 0> 0.103 112.3
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.105 141.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.107 112.3
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.107 158.7
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.109 255.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.109 224.5
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.111 312.1
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.113 56.8
GaN (mp-804) <1 0 0> <0 0 1> 0.114 85.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.121 227.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.122 158.7
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.124 28.4
GaTe (mp-542812) <1 0 0> <1 0 0> 0.125 224.5
Ni (mp-23) <1 1 0> <1 1 0> 0.125 158.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.127 141.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.128 141.9
SiC (mp-8062) <1 0 0> <1 1 1> 0.130 252.9
AlN (mp-661) <1 1 0> <1 0 1> 0.131 188.7
Ni (mp-23) <1 1 1> <1 1 0> 0.137 317.5
C (mp-66) <1 1 0> <0 0 1> 0.137 340.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.138 238.1
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.143 28.4
GdScO3 (mp-5690) <1 1 0> <1 1 1> 0.149 252.9
SrTiO3 (mp-4651) <1 1 0> <1 1 1> 0.154 252.9
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.155 312.1
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.156 312.1
AlN (mp-661) <1 1 1> <1 0 0> 0.161 56.1
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.168 224.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.170 198.6
Au (mp-81) <1 0 0> <0 0 1> 0.177 141.9
Mg (mp-153) <1 0 0> <0 0 1> 0.180 85.1
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.186 198.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.189 112.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.192 141.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
96 47 52 0 0 0
47 96 52 0 0 0
52 52 105 0 0 0
0 0 0 52 0 0
0 0 0 0 52 0
0 0 0 0 0 52
Compliance Tensor Sij (10-12Pa-1)
15.7 -5 -5.3 0 0 0
-5 15.7 -5.3 0 0 0
-5.3 -5.3 14.6 0 0 0
0 0 0 19.2 0 0
0 0 0 0 19.2 0
0 0 0 0 0 19.4
Shear Modulus GV
41 GPa
Bulk Modulus KV
66 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
66 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
66 GPa
Elastic Anisotropy
0.73
Poisson's Ratio
0.26

Piezoelectricity

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

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
6.64 0.00 0.00
0.00 6.64 0.00
0.00 0.00 6.54
Dielectric Tensor εij (total)
8.56 0.00 0.00
0.00 8.56 0.00
0.00 0.00 8.83
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
6.60
Polycrystalline dielectric constant εpoly
(total)
8.65
Refractive Index n
2.57
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CdSnP2 (mp-5213) 0.0180 0.000 3
LiInSe2 (mp-20187) 0.0053 0.000 3
ZnGeP2 (mp-4524) 0.0187 0.000 3
GaCuSe2 (mp-4840) 0.0120 0.000 3
InAgTe2 (mp-22386) 0.0164 0.000 3
FeCu2GeS4 (mp-917359) 0.0377 0.041 4
CoCu2GeS4 (mp-6498) 0.0319 0.061 4
CoCu2GeS4 (mp-560428) 0.0329 0.061 4
FeCu2GeS4 (mp-22053) 0.0350 0.041 4
ZnCu2GeTe4 (mp-1078420) 0.0495 0.004 4
Si7Ge (mp-1094056) 0.0333 0.010 2
CoO (mp-557513) 0.0520 0.000 2
CuS (mp-760381) 0.0493 0.013 2
CoO (mp-24864) 0.0520 0.000 2
CoO (mp-715460) 0.0505 0.000 2
Si (mp-149) 0.0520 0.000 1
Sn (mp-117) 0.0520 0.000 1
C (mp-66) 0.0520 0.135 1
Ge (mp-32) 0.0520 0.000 1
Se (mp-12771) 0.0520 0.509 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: Al S Cu_pv
Final Energy/Atom
-4.8380 eV
Corrected Energy
-41.3581 eV
-41.3581 eV = -38.7042 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 42124
  • 607074
  • 607076
  • 187058
  • 603538
  • 165738
  • 607072
  • 28733
  • 607081
  • 189083
Submitted by
User remarks:
  • Copper(I) aluminum sulfide

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)