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Ce4Sm3HoSe8

Alexandria ALEX

Alex-ID: agm045464591 · Space group: R-3m (#166)

Basic Information

Formula
Ce4Sm3HoSe8
Alex-ID
agm045464591
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
411.59
ų
Cell a
8.3732
Å
Cell b
8.3732
Å
Cell c
8.3732
Å
α angle
59.63
°
β angle
59.63
°
γ angle
59.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Sm3HoSe8
Ce
4.00 · 25.0%
Sm
3.00 · 18.8%
Ho
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.8106
eV/atom
Corrected total energy
-99.3793
eV
Raw total energy
-99.3793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
26.0328
Total magnetisation
3.9138
μB

Additional Information

Prototype ID

AB3C4D8_89_spg5

Decomposition

Ce2SmSe3 Ce2Sm3Se5 Ce2Ho3Se5

Computed at

2024-12-04 11:59:20

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: agm045464591).

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 agm045464591
data_agm045464591
_cell_length_a     8.37321
_cell_length_b     8.37321
_cell_length_c     8.37321
_cell_angle_alpha  59.62726
_cell_angle_beta   59.62726
_cell_angle_gamma  59.62726
_cell_volume       411.59179
_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 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.24516 0.24516 0.75294 1.00000
  Se2 Se 0.75294 0.24516 0.24516 1.00000
  Se3 Se 0.25096 0.25096 0.25096 1.00000
  Se4 Se 0.24516 0.75294 0.24516 1.00000
  Se5 Se 0.75484 0.24706 0.75484 1.00000
  Se6 Se 0.74904 0.74904 0.74904 1.00000
  Se7 Se 0.24706 0.75484 0.75484 1.00000
  Se8 Se 0.75484 0.75484 0.24706 1.00000
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