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Ag5Ir2F12

Alexandria ALEX

Alex-ID: agm005652996 · Space group: C2/m (#12)

Basic Information

Formula
Ag5Ir2F12
Alex-ID
agm005652996
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.56
ų
Cell a
6.3961
Å
Cell b
7.0057
Å
Cell c
8.1626
Å
α angle
78.09
°
β angle
90.00
°
γ angle
117.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5Ir2F12
Ag
5.00 · 26.3%
Ir
2.00 · 10.5%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1145
eV/atom
Formation energy
-1.4143
eV/atom
Corrected total energy
-75.8961
eV
Raw total energy
-75.8961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_45_spg12

Decomposition

Ag2IrF6 Ag2F Ir

Computed at

2023-06-23 07:36:36.926679

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: agm005652996).

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 agm005652996
data_agm005652996
_cell_length_a     6.39613
_cell_length_b     7.00572
_cell_length_c     8.16264
_cell_angle_alpha  78.09046
_cell_angle_beta   90.00000
_cell_angle_gamma  117.16109
_cell_volume       316.55508
_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
  Ag1 Ag 0.70365 0.40730 0.62221 1.00000
  Ag2 Ag 0.71629 0.43258 0.26075 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.28371 0.56742 0.73925 1.00000
  Ag5 Ag 0.29635 0.59270 0.37779 1.00000
  Ir1 Ir 0.24973 0.00000 0.00000 1.00000
  Ir2 Ir 0.75027 0.00000 0.00000 1.00000
  F1 F 0.02681 0.05363 0.14171 1.00000
  F2 F 0.90216 0.31903 0.87530 1.00000
  F3 F 0.41687 0.31903 0.87530 1.00000
  F4 F 0.89424 0.26590 0.44569 1.00000
  F5 F 0.37166 0.26590 0.44569 1.00000
  F6 F 0.47367 0.94735 0.85713 1.00000
  F7 F 0.52633 0.05265 0.14287 1.00000
  F8 F 0.10576 0.73410 0.55431 1.00000
  F9 F 0.62834 0.73410 0.55431 1.00000
  F10 F 0.09784 0.68097 0.12470 1.00000
  F11 F 0.58313 0.68097 0.12470 1.00000
  F12 F 0.97319 0.94637 0.85829 1.00000
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