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Cu8Ge4F

Alexandria ALEX

Alex-ID: agm097566535 · Space group: Cm (#8)

Basic Information

Formula
Cu8Ge4F
Alex-ID
agm097566535
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
189.95
ų
Cell a
3.7256
Å
Cell b
7.8342
Å
Cell c
7.8322
Å
α angle
123.80
°
β angle
89.94
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu8Ge4F
Cu
8.00 · 61.5%
Ge
4.00 · 30.8%
F
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2339
eV/atom
Formation energy
-0.0441
eV/atom
Corrected total energy
-53.7432
eV
Raw total energy
-53.7432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1257_spg1

Decomposition

GeF2 Cu Ge

Computed at

2025-06-15 09:41:00

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: agm097566535).

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 agm097566535
data_agm097566535
_cell_length_a     3.72562
_cell_length_b     7.83416
_cell_length_c     7.83216
_cell_angle_alpha  123.80345
_cell_angle_beta   89.93928
_cell_angle_gamma  90.05835
_cell_volume       189.95343
_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
  Cu1 Cu 0.38094 0.73970 0.26040 1.00000
  Cu2 Cu 0.37704 0.35561 0.13355 1.00000
  Cu3 Cu 0.88332 0.37533 0.62460 1.00000
  Cu4 Cu 0.37703 0.86662 0.64450 1.00000
  Cu5 Cu 0.38173 0.12415 0.36515 1.00000
  Cu6 Cu 0.87970 0.61188 0.38862 1.00000
  Cu7 Cu 0.38163 0.63444 0.87593 1.00000
  Cu8 Cu 0.38458 0.24466 0.75518 1.00000
  Ge1 Ge 0.87799 0.10164 0.89844 1.00000
  Ge2 Ge 0.88245 0.51782 0.01137 1.00000
  Ge3 Ge 0.38126 0.49437 0.50577 1.00000
  Ge4 Ge 0.88248 0.98879 0.48201 1.00000
  F1 F 0.42986 0.94499 0.05446 1.00000
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