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CeH2F6

Alexandria ALEX

Alex-ID: agm007284430 · Space group: C2/c (#15)

Basic Information

Formula
CeH2F6
Alex-ID
agm007284430
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
290.62
ų
Cell a
6.3337
Å
Cell b
6.3337
Å
Cell c
7.3197
Å
α angle
88.22
°
β angle
91.78
°
γ angle
82.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeH2F6
Ce
2.00 · 11.1%
H
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-3.0879
eV/atom
Corrected total energy
-97.4557
eV
Raw total energy
-97.4557
eV

Electronic Structure

Indirect band gap
2.4683
eV
Direct band gap
2.4851
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1688
μB

Additional Information

Prototype ID

AB2C6_743_spg15

Decomposition

CeF4 HF

Computed at

2025-02-07 04:07:14

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: agm007284430).

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 agm007284430
data_agm007284430
_cell_length_a     6.33372
_cell_length_b     6.33372
_cell_length_c     7.31972
_cell_angle_alpha  88.21516
_cell_angle_beta   91.78484
_cell_angle_gamma  82.23591
_cell_volume       290.61954
_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 0.93959 0.93959 0.75000 1.00000
  Ce2 Ce 0.06041 0.06041 0.25000 1.00000
  H1 H 0.84680 0.43131 0.68441 1.00000
  H2 H 0.43131 0.84680 0.81559 1.00000
  H3 H 0.15320 0.56869 0.31559 1.00000
  H4 H 0.56869 0.15320 0.18441 1.00000
  F1 F 0.77506 0.29689 0.66453 1.00000
  F2 F 0.29689 0.77506 0.83547 1.00000
  F3 F 0.22494 0.70311 0.33547 1.00000
  F4 F 0.70311 0.22494 0.16453 1.00000
  F5 F 0.39718 0.05980 0.20644 1.00000
  F6 F 0.05980 0.39718 0.29356 1.00000
  F7 F 0.60282 0.94020 0.79356 1.00000
  F8 F 0.94020 0.60282 0.70644 1.00000
  F9 F 0.06397 0.16928 0.94486 1.00000
  F10 F 0.16928 0.06397 0.55514 1.00000
  F11 F 0.93603 0.83072 0.05514 1.00000
  F12 F 0.83072 0.93603 0.44486 1.00000
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