mp-4979: AlCuS2 (tetragonal, I-42d, 122)

material

AlCuS₂

ID:

mp-4979

DOI:

10.17188/1208528

Electronic Structure
Phonon Dispersion
X-Ray Diffraction
X-Ray Absorption
Substrates
Elasticity
Piezoelectricity
Dielectric Properties
Similar Structures
Calculation Summary
Provenance/Citation

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

Material Details

Final Magnetic Moment 0.000 μ_B 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 -1.141 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 1.676 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 28733 from Topological Materials Database

Topological Classification

trivial*

Subclassification

LCEBR^†

* trivial insulator or metal

^† Linear Combination of 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.

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:

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:

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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 G_V 41 GPa	Bulk Modulus K_V 66 GPa
Shear Modulus G_R 36 GPa	Bulk Modulus K_R 66 GPa
Shear Modulus G_VRH 38 GPa	Bulk Modulus K_VRH 66 GPa
Elastic Anisotropy 0.73	Poisson's Ratio 0.26

Piezoelectricity

Reference for tensor and properties: Methodology


-0.13001	0.00000	0.00000
0.00000	-0.13001	0.00000
0.00000	0.00000	-0.13739

Piezoelectric Modulus ‖e_ij‖_max

0.13739 C/m²

Crystallographic Direction v_max
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
6.64	0.00	0.00
0.00	6.64	0.00
0.00	0.00	6.54

Dielectric Tensor ε_ij (total)
8.56	0.00	0.00
0.00	8.56	0.00
0.00	0.00	8.83

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

6.60

Polycrystalline dielectric constant ε_poly
(total)

8.65

Refractive Index n

2.57

Potentially ferroelectric?

Unknown

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# 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	0.185	4
CoCu₂GeS₄ (mp-6498)	0.0319	0.055	4
CoCu₂GeS₄ (mp-560428)	0.0329	0.055	4
FeCu₂GeS₄ (mp-22053)	0.0350	0.185	4
ZnCu₂GeTe₄ (mp-1078420)	0.0495	0.005	4
Si₇Ge (mp-1094056)	0.0333	0.008	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	0.136	1
Ge (mp-32)	0.0520	0.000	1
Se (mp-12771)	0.0520	0.514	1

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: 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 Cu_pv S	Final Energy/Atom -4.8384 eV
Corrected Energy -41.3608 eV How do we arrive at this value? -41.3608 eV = -38.7070 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction) Definitions of corrections

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

Materials Project

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)

material

AlCuS2

ID:

mp-4979

DOI:

10.17188/1208528

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Electronic Structure

Topological Classification

Subclassification

Band Structure and Density of States

Vibrational Properties

Phonon dispersion

Density of States

X-Ray Diffraction

X-Ray Absorption Spectra

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Piezoelectricity

Piezoelectric Tensor eij (C/m2)

Piezoelectric Modulus ‖eij‖max

Crystallographic Direction vmax

Dielectric Properties

Dielectric Tensor εij∞ (electronic contribution)

Dielectric Tensor εij (total)

Polycrystalline dielectric constant εpoly∞ (electronic contribution)

Polycrystalline dielectric constant εpoly (total)

Refractive Index n

Potentially ferroelectric?

Similar Structures

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MPRelaxSet Potcar Correction

MP Gas Correction

MP Anion Correction

MP Advanced Correction

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

AlCuS₂

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH

Piezoelectric Tensor e_ij (C/m²)

Piezoelectric Modulus ‖e_ij‖_max

Crystallographic Direction v_max

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)