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CeCuTe2

Alexandria ALEX

Alex-ID: agm002147299 · Space group: P2/m (#10)

Basic Information

Formula
CeCuTe2
Alex-ID
agm002147299
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
238.20
ų
Cell a
4.4280
Å
Cell b
6.9978
Å
Cell c
7.6873
Å
α angle
89.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCuTe2
Te
4.00 · 50.0%
Cu
2.00 · 25.0%
Ce
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0858
eV/atom
Formation energy
-0.8375
eV/atom
Corrected total energy
-39.4547
eV
Raw total energy
-39.4547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
13.6245
Total magnetisation
1.9982
μB

Additional Information

Prototype ID

ABC2_7209_spg10

Decomposition

CeTe2 Cu

Computed at

2023-03-25 10:14:52.433926

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: agm002147299).

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 agm002147299
data_agm002147299
_cell_length_a     4.42796
_cell_length_b     6.99779
_cell_length_c     7.68730
_cell_angle_alpha  89.96678
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.19833
_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
  Te1 Te 0.00000 0.73129 0.33642 1.00000
  Te2 Te 0.50000 0.72906 0.83100 1.00000
  Te3 Te 0.50000 0.27094 0.16900 1.00000
  Te4 Te 0.00000 0.26871 0.66358 1.00000
  Cu1 Cu 0.50000 0.33945 0.83393 1.00000
  Cu2 Cu 0.50000 0.66055 0.16607 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
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