Navigation

HEAS Data Platform · Materials Science Database

CeSe2

Alexandria ALEX

Alex-ID: agm005249493 · Space group: Pc (#7)

Basic Information

Formula
CeSe2
Alex-ID
agm005249493
Elements
2
Sites
12
Space group
Pc (#7)
Crystal system
monoclinic
Volume
358.45
ų
Cell a
7.7092
Å
Cell b
7.1095
Å
Cell c
8.4969
Å
α angle
50.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.1996
eV/atom
Formation energy
-1.4455
eV/atom
Corrected total energy
-69.0060
eV
Raw total energy
-69.0060
eV

Electronic Structure

Indirect band gap
0.2668
eV
Direct band gap
0.2735
eV
DOS at Fermi level
0.4759
Total magnetisation
0.5591
μB

Additional Information

Prototype ID

AB2_3402_spg7

Decomposition

CeSe2

Computed at

2023-05-06 02:29:11.927154

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: agm005249493).

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 agm005249493
data_agm005249493
_cell_length_a     7.70923
_cell_length_b     7.10952
_cell_length_c     8.49690
_cell_angle_alpha  50.32684
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.45322
_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 0.58233 0.02273 0.49802 1.00000
  Ce2 Ce 0.41767 0.02273 0.99802 1.00000
  Ce3 Ce 0.06092 0.21459 0.52004 1.00000
  Ce4 Ce 0.93908 0.21459 0.02004 1.00000
  Se1 Se 0.20301 0.40425 0.70806 1.00000
  Se2 Se 0.79699 0.40425 0.20806 1.00000
  Se3 Se 0.11061 0.75692 0.19711 1.00000
  Se4 Se 0.88939 0.75692 0.69711 1.00000
  Se5 Se 0.27184 0.20009 0.23462 1.00000
  Se6 Se 0.72816 0.20009 0.73462 1.00000
  Se7 Se 0.32325 0.84878 0.78997 1.00000
  Se8 Se 0.67675 0.84878 0.28997 1.00000
Get direct link