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Ce2SeS2

Alexandria ALEX

Alex-ID: agm077889178 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce2SeS2
Alex-ID
agm077889178
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
261.38
ų
Cell a
8.6647
Å
Cell b
8.6647
Å
Cell c
7.2554
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2SeS2
Ce
4.00 · 40.0%
Se
2.00 · 20.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-2.2145
eV/atom
Corrected total energy
-69.3719
eV
Raw total energy
-66.7181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
26.5980
Total magnetisation
3.8626
μB

Additional Information

Prototype ID

AB2C2_279_spg43

Decomposition

Ce2Se3 Ce2S3

Computed at

2025-01-10 05:41:38

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: agm077889178).

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 agm077889178
data_agm077889178
_cell_length_a     8.66474
_cell_length_b     8.66474
_cell_length_c     7.25544
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.32443
_cell_volume       261.38446
_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 0.47016 0.52984 0.93079 1.00000
  Ce2 Ce 0.52984 0.47016 0.43079 1.00000
  Ce3 Ce 0.19513 0.80487 0.81013 1.00000
  Ce4 Ce 0.80487 0.19513 0.31013 1.00000
  Se1 Se 0.36014 0.63986 0.57834 1.00000
  Se2 Se 0.63986 0.36014 0.07834 1.00000
  S1 S 0.31593 0.68407 0.06751 1.00000
  S2 S 0.68407 0.31593 0.56751 1.00000
  S3 S 0.02929 0.97071 0.70596 1.00000
  S4 S 0.97071 0.02929 0.20596 1.00000
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