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Ce2InSe5

Alexandria ALEX

Alex-ID: agm017647413 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ce2InSe5
Alex-ID
agm017647413
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
402.11
ų
Cell a
4.0859
Å
Cell b
8.0572
Å
Cell c
12.2146
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2InSe5
Ce
4.00 · 25.0%
In
2.00 · 12.5%
Se
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
-1.3335
eV/atom
Corrected total energy
-85.5160
eV
Raw total energy
-85.5160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
17.8450
Total magnetisation
2.0743
μB

Additional Information

Prototype ID

AB2C5_227_spg55

Decomposition

CeSe2 InSe

Computed at

2025-02-28 19:33:29

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: agm017647413).

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 agm017647413
data_agm017647413
_cell_length_a     4.08586
_cell_length_b     8.05716
_cell_length_c     12.21458
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       402.10895
_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 0.52855 0.67504 1.00000
  Ce2 Ce 0.50000 0.47145 0.32496 1.00000
  Ce3 Ce 0.50000 0.97145 0.17504 1.00000
  Ce4 Ce 0.50000 0.02855 0.82496 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
  Se3 Se 0.00000 0.81737 0.69856 1.00000
  Se4 Se 0.00000 0.18263 0.30144 1.00000
  Se5 Se 0.00000 0.68263 0.19856 1.00000
  Se6 Se 0.00000 0.31737 0.80144 1.00000
  Se7 Se 0.50000 0.67174 0.90264 1.00000
  Se8 Se 0.50000 0.32826 0.09736 1.00000
  Se9 Se 0.50000 0.82826 0.40264 1.00000
  Se10 Se 0.50000 0.17174 0.59736 1.00000
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