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Ca(CeSe2)4

Alexandria ALEX

Alex-ID: agm098002403 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca(CeSe2)4
Alex-ID
agm098002403
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
447.86
ų
Cell a
8.4889
Å
Cell b
8.4889
Å
Cell c
7.1765
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(CeSe2)4
Ca
1.00 · 7.7%
Ce
4.00 · 30.8%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
-1.6911
eV/atom
Corrected total energy
-75.6462
eV
Raw total energy
-75.6462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5360
Total magnetisation
2.0594
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

CeSe2 Ce3Se5 CaSe

Computed at

2025-06-07 07:26:02

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: agm098002403).

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 agm098002403
data_agm098002403
_cell_length_a     8.48886
_cell_length_b     8.48886
_cell_length_c     7.17649
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       447.85954
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.16196 0.32391 0.77345 1.00000
  Se2 Se 0.16196 0.83804 0.77345 1.00000
  Se3 Se 0.66667 0.33333 0.79401 1.00000
  Se4 Se 0.67609 0.83804 0.77345 1.00000
  Se5 Se 0.32391 0.16196 0.22655 1.00000
  Se6 Se 0.33333 0.66667 0.20599 1.00000
  Se7 Se 0.83804 0.16196 0.22655 1.00000
  Se8 Se 0.83804 0.67609 0.22655 1.00000
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