mp-3839: GaCuTe2 (tetragonal, I-42d, 122)

material

GaCuTe₂

ID:

mp-3839

DOI:

10.17188/1207514

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

Tags: Copper(I) gallium telluride

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 -0.282 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 5.73 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 0.555 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 28738 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]
Au (mp-81)	<1 0 0>	<1 0 0>	0.000	295.9
Ni (mp-23)	<1 1 0>	<1 1 0>	0.003	104.6
ZnSe (mp-1190)	<1 0 0>	<1 0 0>	0.004	295.9
C (mp-66)	<1 0 0>	<0 0 1>	0.007	333.5
Ag (mp-124)	<1 0 0>	<1 0 0>	0.014	295.9
GaAs (mp-2534)	<1 0 0>	<1 0 0>	0.015	295.9
AlN (mp-661)	<0 0 1>	<1 0 0>	0.026	295.9
Al (mp-134)	<1 0 0>	<1 0 0>	0.027	147.9
Al (mp-134)	<1 1 0>	<1 1 0>	0.031	209.2
Ge (mp-32)	<1 0 0>	<1 0 0>	0.048	295.9
TeO₂ (mp-2125)	<1 1 0>	<1 0 0>	0.048	295.9
CeO₂ (mp-20194)	<1 0 0>	<1 0 0>	0.049	147.9
GaN (mp-804)	<1 0 0>	<0 0 1>	0.053	185.3
Si (mp-149)	<1 0 0>	<1 0 0>	0.053	147.9
C (mp-48)	<1 1 0>	<0 0 1>	0.059	333.5
SiO₂ (mp-6930)	<1 1 1>	<1 1 0>	0.061	104.6
KTaO₃ (mp-3614)	<1 0 0>	<1 0 0>	0.063	147.9
KTaO₃ (mp-3614)	<1 1 0>	<1 1 0>	0.070	209.2
CdWO₄ (mp-19387)	<0 0 1>	<0 0 1>	0.072	185.3
LiGaO₂ (mp-5854)	<1 0 1>	<1 0 0>	0.081	221.9
TeO₂ (mp-2125)	<1 0 0>	<1 1 0>	0.083	209.2
LiF (mp-1138)	<1 0 0>	<1 0 0>	0.095	147.9
BN (mp-984)	<0 0 1>	<0 0 1>	0.097	259.4
YAlO₃ (mp-3792)	<1 1 1>	<1 0 1>	0.097	248.2
NaCl (mp-22862)	<1 0 0>	<1 0 0>	0.100	295.9
LiF (mp-1138)	<1 1 0>	<1 1 0>	0.101	209.2
BaTiO₃ (mp-5986)	<1 0 1>	<1 1 0>	0.112	209.2
Ga₂O₃ (mp-886)	<1 0 1>	<0 0 1>	0.118	185.3
MgF₂ (mp-1249)	<1 0 0>	<0 0 1>	0.122	259.4
Fe₃O₄ (mp-19306)	<1 1 0>	<1 1 0>	0.125	104.6
Mg (mp-153)	<1 0 0>	<0 0 1>	0.129	185.3
Fe₃O₄ (mp-19306)	<1 0 0>	<0 0 1>	0.142	74.1
SiC (mp-11714)	<1 0 1>	<0 0 1>	0.150	259.4
SiC (mp-11714)	<1 0 0>	<0 0 1>	0.153	185.3
SiC (mp-7631)	<1 0 0>	<0 0 1>	0.154	185.3
KCl (mp-23193)	<1 0 0>	<0 0 1>	0.167	333.5
Cu (mp-30)	<1 0 0>	<0 0 1>	0.180	333.5
ZnO (mp-2133)	<1 0 1>	<0 0 1>	0.185	222.3
SiC (mp-7631)	<0 0 1>	<0 0 1>	0.209	333.5
MgO (mp-1265)	<1 1 0>	<1 1 0>	0.210	104.6
SiC (mp-11714)	<0 0 1>	<0 0 1>	0.211	333.5
Te₂Mo (mp-602)	<1 1 0>	<0 0 1>	0.215	185.3
TiO₂ (mp-2657)	<1 1 0>	<0 0 1>	0.220	259.4
ZnO (mp-2133)	<1 1 0>	<0 0 1>	0.227	333.5
MgO (mp-1265)	<1 0 0>	<0 0 1>	0.230	37.1
CaCO₃ (mp-3953)	<1 1 0>	<0 0 1>	0.231	148.2
Mg (mp-153)	<1 1 1>	<1 0 0>	0.238	147.9
TiO₂ (mp-390)	<0 0 1>	<0 0 1>	0.240	74.1
C (mp-66)	<1 1 1>	<1 1 1>	0.270	111.0
CaCO₃ (mp-3953)	<0 0 1>	<1 1 1>	0.270	111.0

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
69	38	37	0	0	0
38	69	37	0	0	0
37	37	67	0	0	0
0	0	0	33	0	0
0	0	0	0	33	0
0	0	0	0	0	33

Compliance Tensor Sij (10^-12Pa^-1)
23.5	-8.7	-8.1	0	0	0
-8.7	23.5	-8.1	0	0	0
-8.1	-8.1	23.6	0	0	0
0	0	0	30.6	0	0
0	0	0	0	30.6	0
0	0	0	0	0	30.3

Shear Modulus G_V 26 GPa	Bulk Modulus K_V 48 GPa
Shear Modulus G_R 23 GPa	Bulk Modulus K_R 48 GPa
Shear Modulus G_VRH 24 GPa	Bulk Modulus K_VRH 48 GPa
Elastic Anisotropy 0.68	Poisson's Ratio 0.28

Piezoelectricity

Reference for tensor and properties: Methodology


-0.13189	0.00000	0.00000
0.00000	-0.13189	0.00000
0.00000	0.00000	-0.13482

Piezoelectric Modulus ‖e_ij‖_max

0.13482 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)
15.00	0.00	0.00
0.00	15.00	0.00
0.00	0.00	15.04

Dielectric Tensor ε_ij (total)
16.89	0.00	0.00
0.00	16.89	0.00
0.00	0.00	17.68

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

15.01

Polycrystalline dielectric constant ε_poly
(total)

17.15

Refractive Index n

3.87

Potentially ferroelectric?

Unknown

Equations of State

Reference:

Equation	E₀ (eV)	V₀ (Å³)	B	C
mie_gruneisen	-3.636	28.331	2.627	7.581
pack_evans_james	-3.636	28.333	0.291	3.861
vinet	-3.637	28.305	2.686	5.957
tait	-3.637	28.308	0.294	6.032
birch_euler	-3.637	28.323	0.330	0.893
pourier_tarantola	-3.639	28.291	0.051	2.958
birch_lagrange	-3.644	28.300	0.194	6.539
murnaghan	-3.635	28.370	0.283	3.687

Equations reference

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
AlGaN₂ (mp-1008556)	0.0397	0.016	3
B₂AsP (mp-1008528)	0.0402	0.068	3
InAgS₂ (mp-19833)	0.0409	0.000	3
ZnSiAs₂ (mp-3595)	0.0389	0.000	3
BeSiP₂ (mp-1009085)	0.0211	0.000	3
FeCu₂SiSe₄ (mp-1025510)	0.0597	0.223	4
ZnCu₂GeTe₄ (mp-1078420)	0.0284	0.005	4
ZnCu₂GeSe₄ (mp-10824)	0.0566	0.004	4
FeCu₂GeSe₄ (mp-1087471)	0.0600	0.035	4
ZnCu₂GeTe₄ (mp-12854)	0.0615	0.005	4
BeP₂ (mp-27148)	0.0941	0.000	2
Si₇Ge (mp-1094056)	0.0764	0.006	2
LiN (mp-1059612)	0.0959	1.430	2
BC₇ (mp-1095030)	0.0645	0.276	2
SiGe (mp-1096549)	0.0613	0.066	2
Si (mp-149)	0.1074	0.000	1
Sn (mp-117)	0.1074	0.000	1
C (mp-66)	0.1074	0.136	1
Ge (mp-32)	0.1074	0.000	1
Se (mp-12771)	0.1074	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: Ga_d Cu_pv Te	Final Energy/Atom -3.6359 eV
Corrected Energy -30.7755 eV How do we arrive at this value? Uncorrected energy = -29.0875 eV Composition-based energy adjustment (-0.422 eV/atom x 4.0 atoms) = -1.6880 eV Corrected energy = -30.7755 eV Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

627553
627548
627551
600778
627556
28738
603776
67591
74456
656165
627545

Submitted by

Materials Project

User remarks:

Copper(I) gallium telluride

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

GaCuTe2

ID:

mp-3839

DOI:

10.17188/1207514

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?

Equations of State

Similar Structures

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MP2020 anion correction (Te)

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

GaCuTe₂

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)