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Ag4WF10

Alexandria ALEX

Alex-ID: agm005995744 · Space group: I4/m (#87)

Basic Information

Formula
Ag4WF10
Alex-ID
agm005995744
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
229.28
ų
Cell a
5.7641
Å
Cell b
6.9342
Å
Cell c
6.9342
Å
α angle
80.05
°
β angle
65.44
°
γ angle
65.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4WF10
Ag
4.00 · 26.7%
W
1.00 · 6.7%
F
10.00 · 66.7%

Energy & Stability

Energy above hull
0.1082
eV/atom
Formation energy
-1.8436
eV/atom
Corrected total energy
-66.2182
eV
Raw total energy
-61.8672
eV

Electronic Structure

Indirect band gap
0.7712
eV
Direct band gap
0.7795
eV
DOS at Fermi level
-0.6160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

WF6 AgF

Computed at

2023-08-08 04:06:45.947526

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: agm005995744).

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 agm005995744
data_agm005995744
_cell_length_a     5.76409
_cell_length_b     6.93422
_cell_length_c     6.93422
_cell_angle_alpha  80.05254
_cell_angle_beta   65.44124
_cell_angle_gamma  65.44125
_cell_volume       229.27955
_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 0.42033 0.77177 0.38758 1.00000
  Ag2 Ag 0.80790 0.61242 0.77177 1.00000
  Ag3 Ag 0.19210 0.38758 0.22823 1.00000
  Ag4 Ag 0.57967 0.22823 0.61242 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  F1 F 0.25000 0.50000 0.50000 1.00000
  F2 F 0.68992 0.25736 0.95742 1.00000
  F3 F 0.05272 0.04258 0.25736 1.00000
  F4 F 0.35266 0.95742 0.74264 1.00000
  F5 F 0.90469 0.74264 0.04258 1.00000
  F6 F 0.31008 0.74264 0.04258 1.00000
  F7 F 0.75000 0.50000 0.50000 1.00000
  F8 F 0.09531 0.25736 0.95742 1.00000
  F9 F 0.64734 0.04258 0.25736 1.00000
  F10 F 0.94728 0.95742 0.74264 1.00000
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