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Cs4CeHo3Se8

Alexandria ALEX

Alex-ID: agm004723908 · Space group: R-3m (#166)

Basic Information

Formula
Cs4CeHo3Se8
Alex-ID
agm004723908
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
536.16
ų
Cell a
8.6020
Å
Cell b
9.7328
Å
Cell c
8.6015
Å
α angle
116.25
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4CeHo3Se8
Cs
4.00 · 25.0%
Ce
1.00 · 6.3%
Ho
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-1.7001
eV/atom
Corrected total energy
-78.2214
eV
Raw total energy
-78.2214
eV

Electronic Structure

Indirect band gap
0.1184
eV
Direct band gap
0.1184
eV
DOS at Fermi level
4.4822
Total magnetisation
0.9848
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

CsCeSe2 CsHoSe2

Computed at

2023-02-05 07:14:26.748458

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: agm004723908).

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 agm004723908
data_agm004723908
_cell_length_a     8.60198
_cell_length_b     9.73280
_cell_length_c     8.60149
_cell_angle_alpha  116.25136
_cell_angle_beta   120.00186
_cell_angle_gamma  90.00000
_cell_volume       536.16170
_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 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.23301 0.68610 0.95330 1.00000
  Se2 Se 0.23299 0.68606 0.46599 1.00000
  Se3 Se 0.27198 0.31616 0.54395 1.00000
  Se4 Se 0.72029 0.68610 0.95330 1.00000
  Se5 Se 0.27971 0.31390 0.04670 1.00000
  Se6 Se 0.72802 0.68384 0.45605 1.00000
  Se7 Se 0.76701 0.31394 0.53401 1.00000
  Se8 Se 0.76699 0.31390 0.04670 1.00000
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