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Ce2F5

Alexandria ALEX

Alex-ID: agm007803341 · Space group: Ibam (#72)

Basic Information

Formula
Ce2F5
Alex-ID
agm007803341
Elements
2
Sites
14
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
199.62
ų
Cell a
7.3406
Å
Cell b
7.3406
Å
Cell c
7.3406
Å
α angle
138.07
°
β angle
129.85
°
γ angle
67.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2F5
Ce
4.00 · 28.6%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
-4.0374
eV/atom
Corrected total energy
-94.4652
eV
Raw total energy
-94.4652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
29.6249
Total magnetisation
6.0004
μB

Additional Information

Prototype ID

A2B5_27_spg72

Decomposition

CeF3 Ce

Computed at

2024-05-11 06:47:14.027633

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: agm007803341).

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 agm007803341
data_agm007803341
_cell_length_a     7.34057
_cell_length_b     7.34057
_cell_length_c     7.34057
_cell_angle_alpha  138.07018
_cell_angle_beta   129.85156
_cell_angle_gamma  67.37087
_cell_volume       199.62327
_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 0.63755 0.87877 0.75878 1.00000
  Ce2 Ce 0.36245 0.12123 0.24122 1.00000
  Ce3 Ce 0.11999 0.37877 0.74122 1.00000
  Ce4 Ce 0.88001 0.62123 0.25878 1.00000
  F1 F 0.23364 0.58130 0.65234 1.00000
  F2 F 0.76636 0.41870 0.34766 1.00000
  F3 F 0.92896 0.08130 0.84766 1.00000
  F4 F 0.07104 0.91870 0.15234 1.00000
  F5 F 0.73574 0.98574 0.25000 1.00000
  F6 F 0.26426 0.51426 0.25000 1.00000
  F7 F 0.26426 0.01426 0.75000 1.00000
  F8 F 0.73574 0.48574 0.75000 1.00000
  F9 F 0.50000 0.25000 0.75000 1.00000
  F10 F 0.50000 0.75000 0.25000 1.00000
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