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CeGeF6

Alexandria ALEX

Alex-ID: agm005809331 · Space group: C2 (#5)

Basic Information

Formula
CeGeF6
Alex-ID
agm005809331
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
117.55
ų
Cell a
6.1444
Å
Cell b
4.5539
Å
Cell c
4.5468
Å
α angle
68.43
°
β angle
93.83
°
γ angle
86.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGeF6
Ce
1.00 · 12.5%
Ge
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-3.4341
eV/atom
Corrected total energy
-46.5472
eV
Raw total energy
-46.5472
eV

Electronic Structure

Indirect band gap
0.6117
eV
Direct band gap
0.6117
eV
DOS at Fermi level
-0.4808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_786_spg5

Decomposition

Ce2F7 CeGeF7 GeF2

Computed at

2023-07-24 20:16:18.644252

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: agm005809331).

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 agm005809331
data_agm005809331
_cell_length_a     6.14442
_cell_length_b     4.55392
_cell_length_c     4.54677
_cell_angle_alpha  68.43350
_cell_angle_beta   93.83422
_cell_angle_gamma  86.53079
_cell_volume       117.55499
_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 0.50000 0.57172 0.57388 1.00000
  Ge1 Ge 0.99931 0.96599 0.96230 1.00000
  F1 F 0.78865 0.71650 0.31637 1.00000
  F2 F 0.19301 0.94307 0.32952 1.00000
  F3 F 0.20789 0.31597 0.70984 1.00000
  F4 F 0.81092 0.33309 0.94455 1.00000
  F5 F 0.58781 0.06252 0.59991 1.00000
  F6 F 0.41240 0.59115 0.06364 1.00000
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