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AgXeF9

Alexandria ALEX

Alex-ID: agm005233541 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
AgXeF9
Alex-ID
agm005233541
Elements
3
Sites
22
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
350.44
ų
Cell a
11.4275
Å
Cell b
11.4275
Å
Cell c
11.4275
Å
α angle
150.98
°
β angle
150.98
°
γ angle
41.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgXeF9
Ag
2.00 · 9.1%
Xe
2.00 · 9.1%
F
18.00 · 81.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9829
eV/atom
Corrected total energy
-52.9626
eV
Raw total energy
-52.9626
eV

Electronic Structure

Indirect band gap
1.4268
eV
Direct band gap
1.4654
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC9_55_spg87

Decomposition

AgXeF9

Computed at

2023-05-08 23:54:58.369141

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: agm005233541).

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 agm005233541
data_agm005233541
_cell_length_a     11.42755
_cell_length_b     11.42755
_cell_length_c     11.42755
_cell_angle_alpha  150.97825
_cell_angle_beta   150.97825
_cell_angle_gamma  41.50731
_cell_volume       350.44457
_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 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Xe1 Xe 0.85121 0.85121 0.00000 1.00000
  Xe2 Xe 0.14879 0.14879 0.00000 1.00000
  F1 F 0.36391 0.21463 0.45265 1.00000
  F2 F 0.21463 0.76198 0.85072 1.00000
  F3 F 0.24160 0.24160 0.00000 1.00000
  F4 F 0.75840 0.75840 0.00000 1.00000
  F5 F 0.31550 0.47319 0.45378 1.00000
  F6 F 0.47319 0.01941 0.15769 1.00000
  F7 F 0.86172 0.31550 0.84231 1.00000
  F8 F 0.01941 0.86172 0.54622 1.00000
  F9 F 0.68450 0.52681 0.54622 1.00000
  F10 F 0.52681 0.98059 0.84231 1.00000
  F11 F 0.13828 0.68450 0.15769 1.00000
  F12 F 0.98059 0.13828 0.45378 1.00000
  F13 F 0.91127 0.36391 0.14928 1.00000
  F14 F 0.76198 0.91127 0.54735 1.00000
  F15 F 0.23802 0.08873 0.45265 1.00000
  F16 F 0.08873 0.63609 0.85072 1.00000
  F17 F 0.78537 0.23802 0.14928 1.00000
  F18 F 0.63609 0.78537 0.54735 1.00000
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