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CeGeF5

Alexandria ALEX

Alex-ID: agm005735232 · Space group: P-1 (#2)

Basic Information

Formula
CeGeF5
Alex-ID
agm005735232
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
288.56
ų
Cell a
5.9439
Å
Cell b
6.1732
Å
Cell c
9.0598
Å
α angle
111.70
°
β angle
99.04
°
γ angle
103.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGeF5
Ce
2.00 · 14.3%
Ge
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0600
eV/atom
Formation energy
-3.4584
eV/atom
Corrected total energy
-83.7257
eV
Raw total energy
-83.7257
eV

Electronic Structure

Indirect band gap
0.3102
eV
Direct band gap
0.3122
eV
DOS at Fermi level
4.0003
Total magnetisation
2.0005
μB

Additional Information

Prototype ID

ABC5_463_spg15

Decomposition

Ce3F10 GeF2 Ge

Computed at

2023-07-14 06:23:13.187452

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: agm005735232).

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 agm005735232
data_agm005735232
_cell_length_a     5.94390
_cell_length_b     6.17323
_cell_length_c     9.05977
_cell_angle_alpha  111.69766
_cell_angle_beta   99.03633
_cell_angle_gamma  103.85642
_cell_volume       288.55992
_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 0.99908 0.00131 0.99942 1.00000
  Ce2 Ce 0.99914 0.50141 0.49944 1.00000
  Ge1 Ge 0.51703 0.27299 0.74807 1.00000
  Ge2 Ge 0.48114 0.72955 0.25061 1.00000
  F1 F 0.91691 0.16393 0.25114 1.00000
  F2 F 0.08133 0.83883 0.74774 1.00000
  F3 F 0.68082 0.58745 0.39033 1.00000
  F4 F 0.23065 0.82328 0.10637 1.00000
  F5 F 0.31205 0.38479 0.09927 1.00000
  F6 F 0.25535 0.71558 0.38501 1.00000
  F7 F 0.68629 0.61763 0.89945 1.00000
  F8 F 0.74267 0.28680 0.61350 1.00000
  F9 F 0.76736 0.17896 0.89225 1.00000
  F10 F 0.31736 0.41507 0.60835 1.00000
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