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AlGa(CuTe2)2

Alexandria ALEX

Alex-ID: agm004872902 · Space group: I-42m (#121)

Basic Information

Formula
AlGa(CuTe2)2
Alex-ID
agm004872902
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
225.04
ų
Cell a
6.0741
Å
Cell b
6.0741
Å
Cell c
7.4607
Å
α angle
114.03
°
β angle
114.03
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlGa(CuTe2)2
Al
1.00 · 12.5%
Ga
1.00 · 12.5%
Cu
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.2877
eV/atom
Corrected total energy
-29.9629
eV
Raw total energy
-29.9629
eV

Electronic Structure

Indirect band gap
0.1604
eV
Direct band gap
0.1604
eV
DOS at Fermi level
0.1879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_36_spg42

Decomposition

AlCuTe2 GaCuTe2

Computed at

2023-01-21 14:44:52.003073

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004872902).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004872902
data_agm004872902
_cell_length_a     6.07415
_cell_length_b     6.07415
_cell_length_c     7.46070
_cell_angle_alpha  114.02792
_cell_angle_beta   114.02792
_cell_angle_gamma  90.00518
_cell_volume       225.04055
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Al1 Al 0.99998 0.99998 0.99994 1.00000
  Ga1 Ga 0.50012 0.50012 0.00022 1.00000
  Cu1 Cu 0.75007 0.25006 0.50009 1.00000
  Cu2 Cu 0.25006 0.75007 0.50009 1.00000
  Te1 Te 0.61943 0.61943 0.73602 1.00000
  Te2 Te 0.38050 0.88358 0.26409 1.00000
  Te3 Te 0.88358 0.38050 0.26409 1.00000
  Te4 Te 0.11656 0.11656 0.73602 1.00000
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