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Ce3Sm2HoSe6

Alexandria ALEX

Alex-ID: agm030256833 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Sm2HoSe6
Alex-ID
agm030256833
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.78
ų
Cell a
9.3439
Å
Cell b
9.3439
Å
Cell c
8.3630
Å
α angle
76.59
°
β angle
103.41
°
γ angle
154.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Sm2HoSe6
Ce
3.00 · 25.0%
Sm
2.00 · 16.7%
Ho
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.8085
eV/atom
Corrected total energy
-74.4729
eV
Raw total energy
-74.4729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
19.6905
Total magnetisation
3.0545
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Ce2SmSe3 Ce2Sm3Se5 Ce2Ho3Se5

Computed at

2025-01-03 11:34:32

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: agm030256833).

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 agm030256833
data_agm030256833
_cell_length_a     9.34389
_cell_length_b     9.34389
_cell_length_c     8.36301
_cell_angle_alpha  76.59274
_cell_angle_beta   103.40726
_cell_angle_gamma  154.27984
_cell_volume       307.77954
_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 0.00000 1.00000
  Ce2 Ce 0.16840 0.83160 0.33371 1.00000
  Ce3 Ce 0.83160 0.16840 0.66629 1.00000
  Sm1 Sm 0.16676 0.83324 0.83361 1.00000
  Sm2 Sm 0.83324 0.16676 0.16639 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.66261 0.33739 0.58309 1.00000
  Se2 Se 0.33269 0.66731 0.91852 1.00000
  Se3 Se 0.33739 0.66261 0.41691 1.00000
  Se4 Se 0.00013 0.99987 0.25960 1.00000
  Se5 Se 0.99987 0.00013 0.74040 1.00000
  Se6 Se 0.66731 0.33269 0.08148 1.00000
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