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Cs2Ac(CeSe3)2

Alexandria ALEX

Alex-ID: agm030890040 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Ac(CeSe3)2
Alex-ID
agm030890040
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
433.30
ų
Cell a
7.6754
Å
Cell b
7.6754
Å
Cell c
8.8862
Å
α angle
81.94
°
β angle
98.06
°
γ angle
59.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ac(CeSe3)2
Cs
2.00 · 18.2%
Ac
1.00 · 9.1%
Ce
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-1.7334
eV/atom
Corrected total energy
-57.7000
eV
Raw total energy
-57.7000
eV

Electronic Structure

Indirect band gap
0.0186
eV
Direct band gap
0.0200
eV
DOS at Fermi level
6.0716
Total magnetisation
1.0199
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Cs3Ac3CeSe8 Ac2CeSe5 Cs2(CeSe2)3 Ce2Se5

Computed at

2025-02-03 03:48:48

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: agm030890040).

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 agm030890040
data_agm030890040
_cell_length_a     7.67540
_cell_length_b     7.67540
_cell_length_c     8.88624
_cell_angle_alpha  81.93837
_cell_angle_beta   98.06163
_cell_angle_gamma  59.62480
_cell_volume       433.30288
_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
  Cs1 Cs 0.83525 0.83525 0.00000 1.00000
  Cs2 Cs 0.16475 0.16475 0.00000 1.00000
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.33417 0.33417 0.50000 1.00000
  Ce2 Ce 0.66583 0.66583 0.50000 1.00000
  Se1 Se 0.28934 0.71066 0.31477 1.00000
  Se2 Se 0.59044 0.05693 0.31660 1.00000
  Se3 Se 0.71066 0.28934 0.68523 1.00000
  Se4 Se 0.94307 0.40956 0.31660 1.00000
  Se5 Se 0.40956 0.94307 0.68340 1.00000
  Se6 Se 0.05693 0.59044 0.68340 1.00000
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