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Ce5Se5F2

Alexandria ALEX

Alex-ID: agm003373544 · Space group: C2/m (#12)

Basic Information

Formula
Ce5Se5F2
Alex-ID
agm003373544
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.79
ų
Cell a
4.1210
Å
Cell b
7.0393
Å
Cell c
11.4431
Å
α angle
109.33
°
β angle
90.00
°
γ angle
107.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Se5F2
Ce
5.00 · 41.7%
Se
5.00 · 41.7%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1781
eV/atom
Formation energy
-2.2071
eV/atom
Corrected total energy
-76.4486
eV
Raw total energy
-76.4485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
30.9097
Total magnetisation
6.3423
μB

Additional Information

Prototype ID

A2B5C5_0_spg12

Decomposition

Ce3Se4 CeSe CeF3

Computed at

2022-02-08 18:30:25.381965

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: agm003373544).

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 agm003373544
data_agm003373544
_cell_length_a     4.12103
_cell_length_b     7.03934
_cell_length_c     11.44308
_cell_angle_alpha  109.33290
_cell_angle_beta   90.00000
_cell_angle_gamma  107.02053
_cell_volume       297.78502
_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 0.10610 0.21220 0.40281 1.00000
  Ce2 Ce 0.67837 0.35674 0.78779 1.00000
  Ce3 Ce 0.32163 0.64326 0.21221 1.00000
  Ce4 Ce 0.89390 0.78780 0.59719 1.00000
  Ce5 Ce 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
  Se2 Se 0.66269 0.32538 0.04610 1.00000
  Se3 Se 0.73714 0.47428 0.34626 1.00000
  Se4 Se 0.26286 0.52572 0.65374 1.00000
  Se5 Se 0.33731 0.67462 0.95390 1.00000
  F1 F 0.04649 0.09297 0.79441 1.00000
  F2 F 0.95351 0.90703 0.20559 1.00000
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