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Ce5Te4S

Alexandria ALEX

Alex-ID: agm003660008 · Space group: I4/m (#87)

Basic Information

Formula
Ce5Te4S
Alex-ID
agm003660008
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
300.81
ų
Cell a
6.2416
Å
Cell b
7.6114
Å
Cell c
7.6114
Å
α angle
80.32
°
β angle
65.79
°
γ angle
65.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Te4S
Ce
5.00 · 50.0%
Te
4.00 · 40.0%
S
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-1.5232
eV/atom
Corrected total energy
-61.5955
eV
Raw total energy
-60.9320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
35.1796
Total magnetisation
5.3568
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

CeTe CeS

Computed at

2022-04-08 05:06:42.998094

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: agm003660008).

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 agm003660008
data_agm003660008
_cell_length_a     6.24162
_cell_length_b     7.61136
_cell_length_c     7.61136
_cell_angle_alpha  80.32169
_cell_angle_beta   65.79392
_cell_angle_gamma  65.79392
_cell_volume       300.80508
_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 0.90383 0.37195 0.82251 1.00000
  Ce2 Ce 0.27578 0.82251 0.62805 1.00000
  Ce3 Ce 0.72634 0.17749 0.37195 1.00000
  Ce4 Ce 0.09829 0.62805 0.17749 1.00000
  Ce5 Ce 0.50086 0.00000 0.00000 1.00000
  Te1 Te 0.41101 0.39627 0.78384 1.00000
  Te2 Te 0.80728 0.78384 0.60373 1.00000
  Te3 Te 0.19485 0.21616 0.39627 1.00000
  Te4 Te 0.59112 0.60373 0.21616 1.00000
  S1 S 0.00093 1.00000 1.00000 1.00000
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