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CeAg2F6

Alexandria ALEX

Alex-ID: agm097414799 · Space group: Cm (#8)

Basic Information

Formula
CeAg2F6
Alex-ID
agm097414799
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
206.61
ų
Cell a
4.5622
Å
Cell b
4.5622
Å
Cell c
10.0542
Å
α angle
83.64
°
β angle
96.43
°
γ angle
89.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAg2F6
Ce
1.00 · 11.1%
Ag
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
-2.7622
eV/atom
Corrected total energy
-45.0199
eV
Raw total energy
-45.0199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
4.7620
Total magnetisation
0.3713
μB

Additional Information

Prototype ID

AB2C6_6231_spg2

Decomposition

CeAg2F6

Computed at

2025-04-06 22:32:27

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: agm097414799).

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 agm097414799
data_agm097414799
_cell_length_a     4.56218
_cell_length_b     4.56217
_cell_length_c     10.05421
_cell_angle_alpha  83.63855
_cell_angle_beta   96.42523
_cell_angle_gamma  89.37395
_cell_volume       206.61037
_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 0.47344 0.52748 0.75004 1.00000
  Ag1 Ag 0.64594 0.35296 0.21161 1.00000
  Ag2 Ag 0.18017 0.81892 0.32438 1.00000
  F1 F 0.53086 0.47008 0.96085 1.00000
  F2 F 0.40938 0.59091 0.53576 1.00000
  F3 F 0.47223 0.02882 0.74597 1.00000
  F4 F 0.66490 0.84800 0.23774 1.00000
  F5 F 0.97206 0.52881 0.74597 1.00000
  F6 F 0.15102 0.33402 0.23768 1.00000
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