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BeCu2GeTe4

Alexandria ALEX

Alex-ID: agm030704540 · Space group: I-4 (#82)

Basic Information

Formula
BeCu2GeTe4
Alex-ID
agm030704540
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
209.91
ų
Cell a
7.2425
Å
Cell b
7.2425
Å
Cell c
7.2425
Å
α angle
131.29
°
β angle
131.29
°
γ angle
71.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCu2GeTe4
Be
1.00 · 12.5%
Cu
2.00 · 25.0%
Ge
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-0.1456
eV/atom
Corrected total energy
-30.3946
eV
Raw total energy
-30.3946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1461
eV
DOS at Fermi level
0.4694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_88_spg121

Decomposition

Cu3GeTe4 BeTe GeTe

Computed at

2025-07-01 16:45:13

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: agm030704540).

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 agm030704540
data_agm030704540
_cell_length_a     7.24251
_cell_length_b     7.24251
_cell_length_c     7.24251
_cell_angle_alpha  131.29335
_cell_angle_beta   131.29335
_cell_angle_gamma  71.34743
_cell_volume       209.90800
_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
  Be1 Be 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.38511 0.89807 0.01710 1.00000
  Te2 Te 0.63199 0.61489 0.51296 1.00000
  Te3 Te 0.10193 0.11903 0.48704 1.00000
  Te4 Te 0.88097 0.36801 0.98290 1.00000
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