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AgWCl

Alexandria ALEX

Alex-ID: agm003962041 · Space group: I4mm (#107)

Basic Information

Formula
AgWCl
Alex-ID
agm003962041
Elements
3
Sites
3
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
57.45
ų
Cell a
7.0416
Å
Cell b
7.0416
Å
Cell c
7.0416
Å
α angle
156.06
°
β angle
156.06
°
γ angle
34.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgWCl
Ag
1.00 · 33.3%
W
1.00 · 33.3%
Cl
1.00 · 33.3%

Energy & Stability

Energy above hull
0.9542
eV/atom
Formation energy
0.3915
eV/atom
Corrected total energy
-15.8839
eV
Raw total energy
-15.8839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
1.3797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2290_spg107

Decomposition

WCl2 Ag W

Computed at

2023-02-07 00:06:59

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: agm003962041).

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 agm003962041
data_agm003962041
_cell_length_a     7.04161
_cell_length_b     7.04161
_cell_length_c     7.04161
_cell_angle_alpha  156.05637
_cell_angle_beta   156.05637
_cell_angle_gamma  34.11733
_cell_volume       57.44895
_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 0.03026 0.03026 0.00000 1.00000
  W1 W 0.67481 0.67481 1.00000 1.00000
  Cl1 Cl 0.29493 0.29493 1.00000 1.00000
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