material

AlCuTe2
ID:

mp-8017
DOI:

10.17188/1307903

Tags: Aluminium copper(I) telluride Copper(I) aluminium telluride

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
-0.339 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
5.13 g/cm3

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

Decomposes To
Stable
Band Gap
1.687 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 28735 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:
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
C (mp-66) <1 0 0> <0 0 1> 0.004 333.2
Ag (mp-124) <1 0 0> <1 0 0> 0.006 294.3
Al (mp-134) <1 0 0> <1 0 0> 0.008 147.2
Al (mp-134) <1 1 0> <1 1 0> 0.011 208.1
Ni (mp-23) <1 1 0> <1 1 0> 0.012 104.1
Au (mp-81) <1 0 0> <1 0 0> 0.018 294.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.025 147.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.031 208.1
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.040 294.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.040 294.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.049 294.3
AlN (mp-661) <0 0 1> <1 0 0> 0.052 294.3
GaN (mp-804) <1 0 0> <0 0 1> 0.055 185.1
C (mp-48) <1 1 0> <0 0 1> 0.058 333.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.067 294.3
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.068 185.1
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.068 104.1
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.095 104.1
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.102 208.1
BN (mp-984) <0 0 1> <0 0 1> 0.109 259.2
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.119 185.1
Ge (mp-32) <1 0 0> <1 0 0> 0.126 294.3
Mg (mp-153) <1 0 0> <0 0 1> 0.126 185.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.128 147.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.133 259.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.134 104.1
Si (mp-149) <1 0 0> <1 0 0> 0.135 147.2
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.137 74.0
BN (mp-984) <1 0 0> <1 0 0> 0.150 294.3
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.152 247.1
SiC (mp-11714) <1 0 1> <0 0 1> 0.153 259.2
KCl (mp-23193) <1 0 0> <0 0 1> 0.162 333.2
SiC (mp-11714) <1 0 0> <0 0 1> 0.172 185.1
SiC (mp-7631) <1 0 0> <0 0 1> 0.173 185.1
Cu (mp-30) <1 0 0> <0 0 1> 0.175 333.2
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.179 220.7
ZnO (mp-2133) <1 0 1> <0 0 1> 0.181 222.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.187 208.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.200 147.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.206 208.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.212 333.2
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.215 110.4
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.216 259.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.217 296.2
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.218 82.4
C (mp-66) <1 1 1> <1 1 1> 0.219 110.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.226 37.0
ZnO (mp-2133) <1 1 0> <0 0 1> 0.228 333.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.236 74.0
PbS (mp-21276) <1 1 0> <1 1 0> 0.237 104.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
73 41 41 0 0 0
41 73 41 0 0 0
41 41 72 0 0 0
0 0 0 33 0 0
0 0 0 0 33 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
23.1 -8.3 -8.5 0 0 0
-8.3 23.1 -8.5 0 0 0
-8.5 -8.5 23.5 0 0 0
0 0 0 30.6 0 0
0 0 0 0 30.6 0
0 0 0 0 0 31.1
Shear Modulus GV
26 GPa
Bulk Modulus KV
52 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
52 GPa
Elastic Anisotropy
0.66
Poisson's Ratio
0.30

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.04033 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04033 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.01901
Piezoelectric Modulus ‖eij‖max
0.04033 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
9.96 0.00 0.00
0.00 9.96 0.00
0.00 0.00 9.97
Dielectric Tensor εij (total)
11.48 0.00 0.00
0.00 11.48 0.00
0.00 0.00 11.88
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
9.97
Polycrystalline dielectric constant εpoly
(total)
11.61
Refractive Index n
3.16
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CdSnP2 (mp-5213) 0.0230 0.000 3
LiInSe2 (mp-20187) 0.0157 0.000 3
CrGaP2 (mp-1018079) 0.0243 0.386 3
GaCuSe2 (mp-4840) 0.0247 0.000 3
AlCuS2 (mp-4979) 0.0197 0.000 3
CoCu2GeS4 (mp-6498) 0.0404 0.055 4
CoCu2GeS4 (mp-560428) 0.0380 0.055 4
FeCu2GeS4 (mp-22053) 0.0496 0.185 4
ZnCu2GeTe4 (mp-1078420) 0.0348 0.005 4
FeCu2GeSe4 (mp-1087471) 0.0472 0.036 4
Si7Ge (mp-1094056) 0.0390 0.008 2
LiN (mp-1059612) 0.0612 1.430 2
CoO (mp-715460) 0.0615 0.000 2
BC7 (mp-1095030) 0.0477 0.275 2
SiGe (mp-1096549) 0.0616 0.070 2
Si (mp-149) 0.0655 0.000 1
Sn (mp-117) 0.0655 0.000 1
C (mp-66) 0.0655 0.136 1
Ge (mp-32) 0.0655 0.000 1
Se (mp-12771) 0.0655 0.514 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 Cu_pv Te
Final Energy/Atom
-3.8715 eV
Corrected Energy
-30.9721 eV
-30.9721 eV = -30.9721 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 165742
  • 28735
  • 607139
Submitted by
User remarks:
  • Copper(I) aluminium 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)