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Ce5Te5As

Alexandria ALEX

Alex-ID: agm003673550 · Space group: C2/m (#12)

Basic Information

Formula
Ce5Te5As
Alex-ID
agm003673550
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.33
ų
Cell a
6.2839
Å
Cell b
7.6813
Å
Cell c
8.8558
Å
α angle
107.07
°
β angle
90.00
°
γ angle
114.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Te5As
Ce
5.00 · 45.5%
Te
5.00 · 45.5%
As
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-1.3638
eV/atom
Corrected total energy
-65.0295
eV
Raw total energy
-65.0295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
35.7564
Total magnetisation
5.3695
μB

Additional Information

Prototype ID

AB5C5_36_spg12

Decomposition

Ce3Te4 Ce2TeAs

Computed at

2022-04-09 12:04:44.978971

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: agm003673550).

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 agm003673550
data_agm003673550
_cell_length_a     6.28391
_cell_length_b     7.68128
_cell_length_c     8.85583
_cell_angle_alpha  107.06856
_cell_angle_beta   90.00000
_cell_angle_gamma  114.14459
_cell_volume       369.33291
_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 0.84010 0.68020 0.15988 1.00000
  Ce2 Ce 0.84136 0.68273 0.67947 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.15864 0.31727 0.32053 1.00000
  Ce5 Ce 0.15990 0.31980 0.84012 1.00000
  Te1 Te 0.67006 0.34011 0.33706 1.00000
  Te2 Te 0.66217 0.32434 0.82308 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.33783 0.67566 0.17692 1.00000
  Te5 Te 0.32994 0.65989 0.66294 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
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