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CoAg3F6

Alexandria ALEX

Alex-ID: agm005961963 · Space group: P2_1/c (#14)

Basic Information

Formula
CoAg3F6
Alex-ID
agm005961963
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
291.75
ų
Cell a
5.9000
Å
Cell b
5.9344
Å
Cell c
8.3352
Å
α angle
90.00
°
β angle
91.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoAg3F6
Co
2.00 · 10.0%
Ag
6.00 · 30.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6551
eV/atom
Corrected total energy
-81.5035
eV
Raw total energy
-77.7555
eV

Electronic Structure

Indirect band gap
0.8078
eV
Direct band gap
0.8282
eV
DOS at Fermi level
-0.2771
Total magnetisation
7.9801
μB

Additional Information

Prototype ID

AB3C6_1177_spg14

Decomposition

CoAg3F6

Computed at

2023-09-15 03:20:17

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: agm005961963).

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 agm005961963
data_agm005961963
_cell_length_a     5.89996
_cell_length_b     5.93438
_cell_length_c     8.33518
_cell_angle_alpha  90.00000
_cell_angle_beta   91.37835
_cell_angle_gamma  90.00000
_cell_volume       291.75236
_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
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.48147 0.06122 0.75686 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.51853 0.93878 0.24314 1.00000
  Ag4 Ag 0.98147 0.43878 0.25686 1.00000
  Ag5 Ag 0.00000 0.00000 0.50000 1.00000
  Ag6 Ag 0.01853 0.56122 0.74314 1.00000
  F1 F 0.27179 0.82430 0.94207 1.00000
  F2 F 0.35091 0.76470 0.56786 1.00000
  F3 F 0.37759 0.55023 0.27985 1.00000
  F4 F 0.62241 0.44977 0.72015 1.00000
  F5 F 0.64909 0.23530 0.43214 1.00000
  F6 F 0.72821 0.17570 0.05793 1.00000
  F7 F 0.77179 0.67570 0.44207 1.00000
  F8 F 0.85091 0.73530 0.06786 1.00000
  F9 F 0.87759 0.94977 0.77985 1.00000
  F10 F 0.12241 0.05023 0.22015 1.00000
  F11 F 0.14909 0.26470 0.93214 1.00000
  F12 F 0.22821 0.32430 0.55793 1.00000
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