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Ce2OF4

Alexandria ALEX

Alex-ID: agm096199596 · Space group: Pm (#6)

Basic Information

Formula
Ce2OF4
Alex-ID
agm096199596
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
137.96
ų
Cell a
4.3296
Å
Cell b
4.2658
Å
Cell c
7.4701
Å
α angle
90.00
°
β angle
90.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2OF4
Ce
2.00 · 28.6%
O
1.00 · 14.3%
F
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2413
eV/atom
Formation energy
-3.9859
eV/atom
Corrected total energy
-50.4093
eV
Raw total energy
-49.7070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
11.1551
Total magnetisation
2.0054
μB

Additional Information

Prototype ID

AB2C4_6211_spg1

Decomposition

CeOF CeF3

Computed at

2025-04-11 11:41:17

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: agm096199596).

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 agm096199596
data_agm096199596
_cell_length_a     4.32960
_cell_length_b     4.26578
_cell_length_c     7.47008
_cell_angle_alpha  90.00000
_cell_angle_beta   90.58600
_cell_angle_gamma  90.00000
_cell_volume       137.95852
_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 0.91451 0.00000 0.04082 1.00000
  Ce2 Ce 0.93806 0.50000 0.52274 1.00000
  O1 O 0.41410 0.00000 0.03772 1.00000
  F1 F 0.43906 0.50000 0.60953 1.00000
  F2 F 0.98262 0.00000 0.37927 1.00000
  F3 F 0.91920 0.00000 0.71964 1.00000
  F4 F 0.89246 0.50000 0.19028 1.00000
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