Navigation

HEAS Data Platform · Materials Science Database

Ce2GaSe

Alexandria ALEX

Alex-ID: agm005755895 · Space group: Cmcm (#63)

Basic Information

Formula
Ce2GaSe
Alex-ID
agm005755895
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
209.10
ų
Cell a
4.1490
Å
Cell b
4.3378
Å
Cell c
11.8190
Å
α angle
100.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2GaSe
Ce
4.00 · 50.0%
Ga
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-1.1180
eV/atom
Corrected total energy
-45.7192
eV
Raw total energy
-45.7192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
22.7537
Total magnetisation
3.4679
μB

Additional Information

Prototype ID

ABC2_2882_spg63

Decomposition

CeGa CeSe

Computed at

2023-07-12 02:49:27.865223

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: agm005755895).

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 agm005755895
data_agm005755895
_cell_length_a     4.14898
_cell_length_b     4.33780
_cell_length_c     11.81896
_cell_angle_alpha  100.57430
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.09872
_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 0.75000 0.68258 0.36516 1.00000
  Ce2 Ce 0.25000 0.31742 0.63484 1.00000
  Ce3 Ce 0.75000 0.93502 0.87004 1.00000
  Ce4 Ce 0.25000 0.06498 0.12996 1.00000
  Ga1 Ga 0.25000 0.46230 0.92461 1.00000
  Ga2 Ga 0.75000 0.53770 0.07539 1.00000
  Se1 Se 0.25000 0.19041 0.38081 1.00000
  Se2 Se 0.75000 0.80959 0.61919 1.00000
Get direct link