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CeCr2F6

Alexandria ALEX

Alex-ID: agm097997205 · Space group: P-1 (#2)

Basic Information

Formula
CeCr2F6
Alex-ID
agm097997205
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
184.85
ų
Cell a
4.6102
Å
Cell b
4.5282
Å
Cell c
9.0974
Å
α angle
77.00
°
β angle
87.37
°
γ angle
88.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCr2F6
Ce
1.00 · 11.1%
Cr
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2331
eV/atom
Formation energy
-3.1124
eV/atom
Corrected total energy
-61.7152
eV
Raw total energy
-57.6892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
2.7235
Total magnetisation
9.9975
μB

Additional Information

Prototype ID

AB2C6_1652_spg38

Decomposition

CrF2 Cr CeF3

Computed at

2025-04-06 22:13:49

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: agm097997205).

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 agm097997205
data_agm097997205
_cell_length_a     4.61016
_cell_length_b     4.52821
_cell_length_c     9.09739
_cell_angle_alpha  77.00227
_cell_angle_beta   87.36861
_cell_angle_gamma  88.90742
_cell_volume       184.84642
_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 0.44522 0.55517 0.24987 1.00000
  Cr1 Cr 0.13103 0.76297 0.83473 1.00000
  Cr2 Cr 0.75611 0.34850 0.66569 1.00000
  F1 F 0.43953 0.68042 0.98965 1.00000
  F2 F 0.44880 0.43156 0.51015 1.00000
  F3 F 0.94528 0.55466 0.24963 1.00000
  F4 F 0.07946 0.27091 0.81881 1.00000
  F5 F 0.44686 0.05517 0.24989 1.00000
  F6 F 0.80769 0.84064 0.68158 1.00000
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