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Ce5TeAs4

Alexandria ALEX

Alex-ID: agm058505071 · Space group: C2/m (#12)

Basic Information

Formula
Ce5TeAs4
Alex-ID
agm058505071
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.29
ų
Cell a
7.4146
Å
Cell b
7.4146
Å
Cell c
10.5007
Å
α angle
61.73
°
β angle
118.27
°
γ angle
146.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5TeAs4
Ce
5.00 · 50.0%
Te
1.00 · 10.0%
As
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-1.4177
eV/atom
Corrected total energy
-65.5858
eV
Raw total energy
-65.5858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
29.8251
Total magnetisation
4.2673
μB

Additional Information

Prototype ID

AB4C5_503_spg12

Decomposition

Ce3TeAs2 CeAs

Computed at

2025-01-22 06:13:22

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: agm058505071).

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 agm058505071
data_agm058505071
_cell_length_a     7.41461
_cell_length_b     7.41461
_cell_length_c     10.50067
_cell_angle_alpha  61.72901
_cell_angle_beta   118.27099
_cell_angle_gamma  146.58964
_cell_volume       276.28615
_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
  Ce1 Ce 0.20493 0.79507 0.81221 1.00000
  Ce2 Ce 0.79507 0.20493 0.18779 1.00000
  Ce3 Ce 0.39157 0.60843 0.60751 1.00000
  Ce4 Ce 0.00000 0.00000 0.00000 1.00000
  Ce5 Ce 0.60843 0.39157 0.39249 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  As1 As 0.59652 0.40348 0.89675 1.00000
  As2 As 0.20347 0.79653 0.29612 1.00000
  As3 As 0.79653 0.20347 0.70388 1.00000
  As4 As 0.40348 0.59652 0.10325 1.00000
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