Navigation

HEAS Data Platform · Materials Science Database

Ce3Sb2Se

Alexandria ALEX

Alex-ID: agm005646128 · Space group: Immm (#71)

Basic Information

Formula
Ce3Sb2Se
Alex-ID
agm005646128
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
181.98
ų
Cell a
4.4122
Å
Cell b
6.2545
Å
Cell c
7.6246
Å
α angle
114.21
°
β angle
106.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Sb2Se
Ce
3.00 · 50.0%
Sb
2.00 · 33.3%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-1.2886
eV/atom
Corrected total energy
-37.2687
eV
Raw total energy
-37.2687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
20.3296
Total magnetisation
2.9248
μB

Additional Information

Prototype ID

AB2C3_873_spg71

Decomposition

CeSb CeSe

Computed at

2023-08-24 21:44:28.740368

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: agm005646128).

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 agm005646128
data_agm005646128
_cell_length_a     4.41218
_cell_length_b     6.25448
_cell_length_c     7.62462
_cell_angle_alpha  114.21429
_cell_angle_beta   106.81832
_cell_angle_gamma  89.99999
_cell_volume       181.98346
_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 0.84231 0.34231 0.18462 1.00000
  Ce2 Ce 0.15769 0.65769 0.81538 1.00000
  Ce3 Ce 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.82985 0.82985 0.15970 1.00000
  Sb2 Sb 0.17015 0.17015 0.84030 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
Get direct link