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CeSm3Se4

Alexandria ALEX

Alex-ID: agm006015403 · Space group: I4/mmm (#139)

Basic Information

Formula
CeSm3Se4
Alex-ID
agm006015403
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
206.64
ų
Cell a
5.9107
Å
Cell b
5.9107
Å
Cell c
7.2425
Å
α angle
114.08
°
β angle
114.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm3Se4
Se
4.00 · 50.0%
Sm
3.00 · 37.5%
Ce
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.8183
eV/atom
Corrected total energy
-48.6136
eV
Raw total energy
-48.6136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9532
Total magnetisation
1.2925
μB

Additional Information

Prototype ID

AB3C4_3_spg139

Decomposition

CeSm4Se5 Ce2Sm3Se5

Computed at

2023-10-20 03:14:01

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: agm006015403).

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 agm006015403
data_agm006015403
_cell_length_a     5.91066
_cell_length_b     5.91066
_cell_length_c     7.24249
_cell_angle_alpha  114.08144
_cell_angle_beta   114.08146
_cell_angle_gamma  90.00272
_cell_volume       206.64390
_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
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.00000 1.00000
  Se3 Se 0.25063 0.25063 0.50127 1.00000
  Se4 Se 0.74936 0.74936 0.49872 1.00000
  Sm1 Sm 0.50000 0.50000 0.00001 1.00000
  Sm2 Sm 0.75000 0.25000 0.50000 1.00000
  Sm3 Sm 0.25000 0.75000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00001 1.00000
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