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Ce5Ho3Se8

Alexandria ALEX

Alex-ID: agm005713426 · Space group: R-3m (#166)

Basic Information

Formula
Ce5Ho3Se8
Alex-ID
agm005713426
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
403.23
ų
Cell a
8.2665
Å
Cell b
8.2665
Å
Cell c
8.3188
Å
α angle
60.21
°
β angle
60.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Ho3Se8
Ce
5.00 · 31.3%
Ho
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.7891
eV/atom
Corrected total energy
-99.9561
eV
Raw total energy
-99.9561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.4715
Total magnetisation
4.3923
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Ce3HoSe4 Ce2Ho3Se5

Computed at

2023-06-30 16:21:44.014150

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: agm005713426).

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 agm005713426
data_agm005713426
_cell_length_a     8.26652
_cell_length_b     8.26652
_cell_length_c     8.31882
_cell_angle_alpha  60.20777
_cell_angle_beta   60.20778
_cell_angle_gamma  60.00000
_cell_volume       403.22615
_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 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.50000 0.00000 1.00000
  Ce5 Ce 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.25007 0.25007 0.74060 1.00000
  Se2 Se 0.25007 0.75926 0.74060 1.00000
  Se3 Se 0.75926 0.25007 0.74060 1.00000
  Se4 Se 0.75445 0.75445 0.73666 1.00000
  Se5 Se 0.74993 0.74993 0.25940 1.00000
  Se6 Se 0.74993 0.24074 0.25940 1.00000
  Se7 Se 0.24074 0.74993 0.25940 1.00000
  Se8 Se 0.24555 0.24555 0.26334 1.00000
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