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AlCo2AgF8

Alexandria ALEX

Alex-ID: agm004910366 · Space group: Cmmm (#65)

Basic Information

Formula
AlCo2AgF8
Alex-ID
agm004910366
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
151.56
ų
Cell a
4.7772
Å
Cell b
4.7612
Å
Cell c
6.6696
Å
α angle
90.26
°
β angle
90.28
°
γ angle
87.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCo2AgF8
Al
1.00 · 8.3%
Co
2.00 · 16.7%
Ag
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0773
eV/atom
Formation energy
-2.6220
eV/atom
Corrected total energy
-63.6723
eV
Raw total energy
-59.9243
eV

Electronic Structure

Indirect band gap
1.6633
eV
Direct band gap
1.6661
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9579
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

AlAg2F5 CoF2 AlF3

Computed at

2022-12-23 06:41:23.000062

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: agm004910366).

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 agm004910366
data_agm004910366
_cell_length_a     4.77720
_cell_length_b     4.76121
_cell_length_c     6.66958
_cell_angle_alpha  90.25663
_cell_angle_beta   90.28260
_cell_angle_gamma  87.59542
_cell_volume       151.56469
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50054 0.50058 0.75246 1.00000
  Co2 Co 0.49946 0.49942 0.24754 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  F1 F 0.19689 0.80146 0.19014 1.00000
  F2 F 0.72173 0.72533 0.99995 1.00000
  F3 F 0.80482 0.20150 0.18965 1.00000
  F4 F 0.80311 0.19854 0.80986 1.00000
  F5 F 0.27827 0.27467 0.00005 1.00000
  F6 F 0.19518 0.79850 0.81035 1.00000
  F7 F 0.66746 0.67829 0.50085 1.00000
  F8 F 0.33254 0.32171 0.49915 1.00000
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