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CoAg2BiF6

Alexandria ALEX

Alex-ID: agm004972048 · Space group: P-1 (#2)

Basic Information

Formula
CoAg2BiF6
Alex-ID
agm004972048
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
151.73
ų
Cell a
6.8223
Å
Cell b
7.2389
Å
Cell c
6.0284
Å
α angle
74.79
°
β angle
130.15
°
γ angle
134.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoAg2BiF6
Co
1.00 · 10.0%
Ag
2.00 · 20.0%
Bi
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1944
eV/atom
Formation energy
-1.8960
eV/atom
Corrected total energy
-44.1904
eV
Raw total energy
-42.3164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
1.8165
Total magnetisation
2.9283
μB

Additional Information

Prototype ID

ABC2D6_865_spg2

Decomposition

Ag2F CoF2 BiF3

Computed at

2022-07-22 20:28:44.413387

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: agm004972048).

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 agm004972048
data_agm004972048
_cell_length_a     6.82231
_cell_length_b     7.23891
_cell_length_c     6.02842
_cell_angle_alpha  74.78962
_cell_angle_beta   130.14869
_cell_angle_gamma  134.61738
_cell_volume       151.73306
_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 0.99657 0.49779 0.48025 1.00000
  Ag1 Ag 0.61520 0.80662 0.29624 1.00000
  Ag2 Ag 0.37790 0.18895 0.66432 1.00000
  Bi1 Bi 0.99658 0.99779 0.98026 1.00000
  F1 F 0.48608 0.89800 0.79856 1.00000
  F2 F 0.50709 0.09751 0.16200 1.00000
  F3 F 0.91649 0.62939 0.11515 1.00000
  F4 F 0.37295 0.54886 0.55587 1.00000
  F5 F 0.62004 0.44657 0.40453 1.00000
  F6 F 0.07668 0.36618 0.84534 1.00000
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