Navigation

HEAS Data Platform · Materials Science Database

Ce(SbSe2)2

Alexandria ALEX

Alex-ID: agm005236450 · Space group: C2/m (#12)

Basic Information

Formula
Ce(SbSe2)2
Alex-ID
agm005236450
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
472.99
ų
Cell a
7.8795
Å
Cell b
7.8795
Å
Cell c
8.1589
Å
α angle
78.92
°
β angle
78.92
°
γ angle
74.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(SbSe2)2
Ce
2.00 · 14.3%
Sb
4.00 · 28.6%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2142
eV/atom
Formation energy
-0.6185
eV/atom
Corrected total energy
-64.9408
eV
Raw total energy
-64.9408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
13.2877
Total magnetisation
1.9780
μB

Additional Information

Prototype ID

AB2C4_1825_spg12

Decomposition

Sb2Se3 CeSe2 Sb

Computed at

2023-05-06 21:52:20.210874

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: agm005236450).

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 agm005236450
data_agm005236450
_cell_length_a     7.87953
_cell_length_b     7.87953
_cell_length_c     8.15891
_cell_angle_alpha  78.92170
_cell_angle_beta   78.92170
_cell_angle_gamma  74.16250
_cell_volume       472.98556
_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 0.18177 0.18177 0.94209 1.00000
  Ce2 Ce 0.81823 0.81823 0.05791 1.00000
  Sb1 Sb 0.45106 0.45106 0.18042 1.00000
  Sb2 Sb 0.54894 0.54894 0.81958 1.00000
  Sb3 Sb 0.82414 0.82414 0.53075 1.00000
  Sb4 Sb 0.17586 0.17586 0.46925 1.00000
  Se1 Se 0.33515 0.33515 0.61619 1.00000
  Se2 Se 0.66485 0.66485 0.38381 1.00000
  Se3 Se 0.98905 0.98905 0.23879 1.00000
  Se4 Se 0.01095 0.01095 0.76121 1.00000
  Se5 Se 0.52367 0.88637 0.83871 1.00000
  Se6 Se 0.88637 0.52367 0.83871 1.00000
  Se7 Se 0.47633 0.11363 0.16129 1.00000
  Se8 Se 0.11363 0.47633 0.16129 1.00000
Get direct link