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Ce3Sm(HoSe3)2

Alexandria ALEX

Alex-ID: agm033774636 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Sm(HoSe3)2
Alex-ID
agm033774636
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.97
ų
Cell a
9.2809
Å
Cell b
9.2809
Å
Cell c
8.3441
Å
α angle
77.05
°
β angle
102.95
°
γ angle
154.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Sm(HoSe3)2
Ce
3.00 · 25.0%
Sm
1.00 · 8.3%
Ho
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.7945
eV/atom
Corrected total energy
-74.1595
eV
Raw total energy
-74.1595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
19.5709
Total magnetisation
2.8527
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Ce2SmSe3 Ce2Sm3Se5 Ce2Ho3Se5

Computed at

2025-01-03 11:39:58

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: agm033774636).

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 agm033774636
data_agm033774636
_cell_length_a     9.28088
_cell_length_b     9.28088
_cell_length_c     8.34412
_cell_angle_alpha  77.04502
_cell_angle_beta   102.95498
_cell_angle_gamma  154.33208
_cell_volume       302.97471
_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 0.83525 0.16475 0.16491 1.00000
  Ce3 Ce 0.16475 0.83525 0.83509 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.16626 0.83374 0.33108 1.00000
  Ho2 Ho 0.83374 0.16626 0.66892 1.00000
  Se1 Se 0.66918 0.33082 0.57598 1.00000
  Se2 Se 0.33211 0.66789 0.90604 1.00000
  Se3 Se 0.33082 0.66918 0.42402 1.00000
  Se4 Se 0.99581 0.00419 0.74569 1.00000
  Se5 Se 0.00419 0.99581 0.25431 1.00000
  Se6 Se 0.66789 0.33211 0.09396 1.00000
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