Navigation

HEAS Data Platform · Materials Science Database

AlCu2GeTe4

Alexandria ALEX

Alex-ID: agm004871990 · Space group: I-42m (#121)

Basic Information

Formula
AlCu2GeTe4
Alex-ID
agm004871990
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
232.37
ų
Cell a
6.1715
Å
Cell b
6.1715
Å
Cell c
7.5010
Å
α angle
114.28
°
β angle
114.28
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCu2GeTe4
Al
1.00 · 12.5%
Cu
2.00 · 25.0%
Ge
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-0.1567
eV/atom
Corrected total energy
-30.5033
eV
Raw total energy
-30.5033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3938
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_36_spg42

Decomposition

Cu3GeTe4 AlCuTe2 GeTe

Computed at

2023-01-21 14:42:55.813800

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: agm004871990).

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 agm004871990
data_agm004871990
_cell_length_a     6.17146
_cell_length_b     6.17146
_cell_length_c     7.50102
_cell_angle_alpha  114.28427
_cell_angle_beta   114.28427
_cell_angle_gamma  90.02592
_cell_volume       232.37188
_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 0.99984 0.99984 0.99967 1.00000
  Cu1 Cu 0.75006 0.25005 0.50011 1.00000
  Cu2 Cu 0.25005 0.75006 0.50011 1.00000
  Ge1 Ge 0.50030 0.50030 0.00060 1.00000
  Te1 Te 0.62547 0.62547 0.72930 1.00000
  Te2 Te 0.37409 0.89665 0.27074 1.00000
  Te3 Te 0.89665 0.37409 0.27074 1.00000
  Te4 Te 0.10383 0.10383 0.72930 1.00000
Get direct link