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Ce4Se5F2

Alexandria ALEX

Alex-ID: agm003359617 · Space group: C2/m (#12)

Basic Information

Formula
Ce4Se5F2
Alex-ID
agm003359617
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.29
ų
Cell a
4.2414
Å
Cell b
7.9985
Å
Cell c
10.7203
Å
α angle
123.87
°
β angle
101.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Se5F2
Ce
4.00 · 36.4%
Se
5.00 · 45.5%
F
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1709
eV/atom
Formation energy
-2.2720
eV/atom
Corrected total energy
-69.0213
eV
Raw total energy
-69.0213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
25.4641
Total magnetisation
4.0043
μB

Additional Information

Prototype ID

A2B4C5_167_spg12

Decomposition

Ce2Se3 CeF3

Computed at

2022-02-05 04:18:29.771859

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: agm003359617).

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 agm003359617
data_agm003359617
_cell_length_a     4.24138
_cell_length_b     7.99848
_cell_length_c     10.72032
_cell_angle_alpha  123.86552
_cell_angle_beta   101.40948
_cell_angle_gamma  90.00000
_cell_volume       293.28767
_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 0.70916 0.69799 0.41831 1.00000
  Ce2 Ce 0.98498 0.72364 0.96997 1.00000
  Ce3 Ce 0.29084 0.30201 0.58169 1.00000
  Ce4 Ce 0.01502 0.27636 0.03003 1.00000
  Se1 Se 0.15278 0.85322 0.30555 1.00000
  Se2 Se 0.84722 0.14678 0.69445 1.00000
  Se3 Se 0.17104 0.39537 0.34208 1.00000
  Se4 Se 0.50000 0.00000 0.00000 1.00000
  Se5 Se 0.82896 0.60463 0.65792 1.00000
  F1 F 0.55885 0.45962 0.11770 1.00000
  F2 F 0.44115 0.54038 0.88230 1.00000
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