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AgWF5

Alexandria ALEX

Alex-ID: agm005753826 · Space group: C2/c (#15)

Basic Information

Formula
AgWF5
Alex-ID
agm005753826
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
255.24
ų
Cell a
5.9370
Å
Cell b
5.9370
Å
Cell c
8.2699
Å
α angle
70.99
°
β angle
70.99
°
γ angle
73.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgWF5
Ag
2.00 · 14.3%
W
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-2.3592
eV/atom
Corrected total energy
-78.8432
eV
Raw total energy
-70.1412
eV

Electronic Structure

Indirect band gap
2.6081
eV
Direct band gap
2.7536
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9161
μB

Additional Information

Prototype ID

ABC5_421_spg15

Decomposition

AgWF6 WF4 Ag

Computed at

2023-07-14 03:49:26.756272

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: agm005753826).

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 agm005753826
data_agm005753826
_cell_length_a     5.93701
_cell_length_b     5.93701
_cell_length_c     8.26995
_cell_angle_alpha  70.99298
_cell_angle_beta   70.99298
_cell_angle_gamma  73.37197
_cell_volume       255.23779
_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 0.52172 0.47828 0.75000 1.00000
  Ag2 Ag 0.47828 0.52172 0.25000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.00000 0.00000 0.50000 1.00000
  F1 F 0.24877 0.20433 0.88996 1.00000
  F2 F 0.29520 0.73813 0.51514 1.00000
  F3 F 0.20433 0.24877 0.38996 1.00000
  F4 F 0.95027 0.04973 0.75000 1.00000
  F5 F 0.26187 0.70480 0.98486 1.00000
  F6 F 0.73813 0.29520 0.01514 1.00000
  F7 F 0.04973 0.95027 0.25000 1.00000
  F8 F 0.79567 0.75123 0.61004 1.00000
  F9 F 0.70480 0.26187 0.48486 1.00000
  F10 F 0.75123 0.79567 0.11004 1.00000
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