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Ce(InSe2)2

Alexandria ALEX

Alex-ID: agm003451674 · Space group: I4/m (#87)

Basic Information

Formula
Ce(InSe2)2
Alex-ID
agm003451674
Elements
3
Sites
7
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
220.35
ų
Cell a
6.6098
Å
Cell b
6.6098
Å
Cell c
6.6098
Å
α angle
106.48
°
β angle
106.48
°
γ angle
115.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(InSe2)2
Ce
1.00 · 14.3%
In
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2973
eV/atom
Formation energy
-0.6949
eV/atom
Corrected total energy
-30.3001
eV
Raw total energy
-30.3001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
9.7110
Total magnetisation
1.3081
μB

Additional Information

Prototype ID

AB2C4_31_spg87

Decomposition

CeSe2 InSe

Computed at

2022-03-01 03:12:30.308445

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: agm003451674).

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 agm003451674
data_agm003451674
_cell_length_a     6.60982
_cell_length_b     6.60982
_cell_length_c     6.60982
_cell_angle_alpha  106.47991
_cell_angle_beta   106.47991
_cell_angle_gamma  115.63532
_cell_volume       220.35338
_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
  In1 In 0.25000 0.75000 0.50000 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.30873 0.17698 0.48571 1.00000
  Se2 Se 0.82302 0.30873 0.13175 1.00000
  Se3 Se 0.17698 0.69127 0.86825 1.00000
  Se4 Se 0.69127 0.82302 0.51429 1.00000
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