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CdCoAg2F6

Alexandria ALEX

Alex-ID: agm065458963 · Space group: C2/m (#12)

Basic Information

Formula
CdCoAg2F6
Alex-ID
agm065458963
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.45
ų
Cell a
5.8666
Å
Cell b
5.8666
Å
Cell c
5.9176
Å
α angle
59.84
°
β angle
120.16
°
γ angle
119.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdCoAg2F6
Cd
1.00 · 10.0%
Co
1.00 · 10.0%
Ag
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-1.9292
eV/atom
Corrected total energy
-41.5651
eV
Raw total energy
-39.6911
eV

Electronic Structure

Indirect band gap
1.0478
eV
Direct band gap
1.0926
eV
DOS at Fermi level
-0.0291
Total magnetisation
3.0001
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

CoAg2F4 CdF2

Computed at

2025-01-20 18:54:55

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: agm065458963).

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 agm065458963
data_agm065458963
_cell_length_a     5.86656
_cell_length_b     5.86656
_cell_length_c     5.91756
_cell_angle_alpha  59.83645
_cell_angle_beta   120.16355
_cell_angle_gamma  119.24172
_cell_volume       144.45477
_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
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.75166 0.24834 0.73606 1.00000
  Ag2 Ag 0.24834 0.75166 0.26394 1.00000
  F1 F 0.30421 0.17508 0.32806 1.00000
  F2 F 0.17508 0.30421 0.67194 1.00000
  F3 F 0.76408 0.23592 0.14456 1.00000
  F4 F 0.82492 0.69579 0.32806 1.00000
  F5 F 0.23592 0.76408 0.85544 1.00000
  F6 F 0.69579 0.82492 0.67194 1.00000
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