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Ce2Te2S

Alexandria ALEX

Alex-ID: agm005962890 · Space group: Ibam (#72)

Basic Information

Formula
Ce2Te2S
Alex-ID
agm005962890
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
317.25
ų
Cell a
6.4638
Å
Cell b
8.0311
Å
Cell c
7.9950
Å
α angle
120.15
°
β angle
113.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Te2S
Ce
4.00 · 40.0%
Te
4.00 · 40.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-1.6707
eV/atom
Corrected total energy
-61.2638
eV
Raw total energy
-59.9369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.4076
Total magnetisation
3.8418
μB

Additional Information

Prototype ID

AB2C2_2254_spg15

Decomposition

Ce2Te3 Ce2TeS2

Computed at

2023-08-04 11:18:10.491098

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: agm005962890).

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 agm005962890
data_agm005962890
_cell_length_a     6.46375
_cell_length_b     8.03108
_cell_length_c     7.99500
_cell_angle_alpha  120.14941
_cell_angle_beta   113.84334
_cell_angle_gamma  90.00000
_cell_volume       317.25321
_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 0.39660 0.63210 0.79320 1.00000
  Ce2 Ce 0.60340 0.36790 0.20680 1.00000
  Ce3 Ce 0.10340 0.83890 0.20680 1.00000
  Ce4 Ce 0.89660 0.16110 0.79320 1.00000
  Te1 Te 0.85489 0.71719 0.70978 1.00000
  Te2 Te 0.14511 0.28281 0.29022 1.00000
  Te3 Te 0.64511 0.00741 0.29022 1.00000
  Te4 Te 0.35489 0.99259 0.70978 1.00000
  S1 S 0.75000 0.50000 0.00000 1.00000
  S2 S 0.25000 0.50000 0.00000 1.00000
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