Navigation

HEAS Data Platform · Materials Science Database

CeSe2

Alexandria ALEX

Alex-ID: agm005279122 · Space group: I4/m (#87)

Basic Information

Formula
CeSe2
Alex-ID
agm005279122
Elements
2
Sites
12
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
406.22
ų
Cell a
8.2981
Å
Cell b
8.2981
Å
Cell c
8.2981
Å
α angle
101.24
°
β angle
101.24
°
γ angle
127.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSe2
Ce
4.00 · 33.3%
Se
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1958
eV/atom
Formation energy
-1.4492
eV/atom
Corrected total energy
-69.0508
eV
Raw total energy
-69.0508
eV

Electronic Structure

Indirect band gap
0.0933
eV
Direct band gap
0.1060
eV
DOS at Fermi level
5.9555
Total magnetisation
0.5579
μB

Additional Information

Prototype ID

AB2_3404_spg87

Decomposition

CeSe2

Computed at

2023-05-06 05:40:55.275888

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: agm005279122).

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 agm005279122
data_agm005279122
_cell_length_a     8.29814
_cell_length_b     8.29814
_cell_length_c     8.29814
_cell_angle_alpha  101.24266
_cell_angle_beta   101.24266
_cell_angle_gamma  127.59462
_cell_volume       406.22349
_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 0.49049 0.10795 0.09868 1.00000
  Ce2 Ce 0.00927 0.39181 0.90132 1.00000
  Ce3 Ce 0.60819 0.50951 0.61746 1.00000
  Ce4 Ce 0.89205 0.99073 0.38254 1.00000
  Se1 Se 0.91933 0.24819 0.18196 1.00000
  Se2 Se 0.06622 0.73737 0.81804 1.00000
  Se3 Se 0.26263 0.08067 0.32885 1.00000
  Se4 Se 0.75181 0.93378 0.67115 1.00000
  Se5 Se 0.43408 0.76224 0.18097 1.00000
  Se6 Se 0.58127 0.25311 0.81903 1.00000
  Se7 Se 0.74689 0.56592 0.32816 1.00000
  Se8 Se 0.23776 0.41873 0.67184 1.00000
Get direct link