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CoAg3F12

Alexandria ALEX

Alex-ID: agm076587162 · Space group: P-1 (#2)

Basic Information

Formula
CoAg3F12
Alex-ID
agm076587162
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
244.06
ų
Cell a
5.6944
Å
Cell b
5.4444
Å
Cell c
7.8821
Å
α angle
90.01
°
β angle
87.18
°
γ angle
90.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoAg3F12
Co
1.00 · 6.3%
Ag
3.00 · 18.8%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-1.5461
eV/atom
Corrected total energy
-57.4613
eV
Raw total energy
-55.5873
eV

Electronic Structure

Indirect band gap
0.0785
eV
Direct band gap
0.1101
eV
DOS at Fermi level
3.7728
Total magnetisation
2.0290
μB

Additional Information

Prototype ID

AB3C12_6_spg1

Decomposition

CoF3 AgF3

Computed at

2025-02-02 02:19:54

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: agm076587162).

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 agm076587162
data_agm076587162
_cell_length_a     5.69439
_cell_length_b     5.44439
_cell_length_c     7.88209
_cell_angle_alpha  90.01148
_cell_angle_beta   87.18138
_cell_angle_gamma  90.42769
_cell_volume       244.06206
_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 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Ag3 Ag 0.00000 0.50000 0.50000 1.00000
  F1 F 0.79881 0.75578 0.95614 1.00000
  F2 F 0.31066 0.31171 0.44884 1.00000
  F3 F 0.68934 0.68829 0.55116 1.00000
  F4 F 0.20119 0.24422 0.04386 1.00000
  F5 F 0.99743 0.40154 0.76360 1.00000
  F6 F 0.18800 0.81491 0.55541 1.00000
  F7 F 0.81200 0.18509 0.44459 1.00000
  F8 F 0.00257 0.59846 0.23640 1.00000
  F9 F 0.26882 0.70957 0.94382 1.00000
  F10 F 0.48561 0.89104 0.25108 1.00000
  F11 F 0.51439 0.10896 0.74892 1.00000
  F12 F 0.73118 0.29043 0.05618 1.00000
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