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Cu3AgF8

Alexandria ALEX

Alex-ID: agm005997814 · Space group: P-31m (#162)

Basic Information

Formula
Cu3AgF8
Alex-ID
agm005997814
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
161.23
ų
Cell a
5.3943
Å
Cell b
5.3943
Å
Cell c
6.3978
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3AgF8
Cu
3.00 · 25.0%
Ag
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3782
eV/atom
Formation energy
-1.3408
eV/atom
Corrected total energy
-42.7856
eV
Raw total energy
-42.7856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
15.3583
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB3C8_190_spg162

Decomposition

Cu2AgF6 CuF2

Computed at

2023-09-08 01:36:43.072708

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: agm005997814).

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 agm005997814
data_agm005997814
_cell_length_a     5.39434
_cell_length_b     5.39434
_cell_length_c     6.39779
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00001
_cell_angle_gamma  119.99998
_cell_volume       161.22683
_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 0.33333 0.66667 0.99917 1.00000
  Cu2 Cu 0.66667 0.33333 0.00083 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  F1 F 0.32826 0.32763 0.84939 1.00000
  F2 F 0.67237 0.00063 0.84939 1.00000
  F3 F 0.99937 0.67174 0.84939 1.00000
  F4 F 0.67174 0.67237 0.15061 1.00000
  F5 F 0.32763 0.99937 0.15061 1.00000
  F6 F 0.00063 0.32826 0.15061 1.00000
  F7 F 0.33333 0.66667 0.50149 1.00000
  F8 F 0.66667 0.33333 0.49851 1.00000
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