Navigation

HEAS Data Platform · Materials Science Database

Cs3WCl8

Alexandria ALEX

Alex-ID: agm005966410 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Cs3WCl8
Alex-ID
agm005966410
Elements
3
Sites
24
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
876.83
ų
Cell a
9.5405
Å
Cell b
10.3017
Å
Cell c
10.3017
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3WCl8
Cs
6.00 · 25.0%
W
2.00 · 8.3%
Cl
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-1.8053
eV/atom
Corrected total energy
-94.4348
eV
Raw total energy
-94.4348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
15.6495
Total magnetisation
2.0043
μB

Additional Information

Prototype ID

AB3C8_230_spg186

Decomposition

CsWCl6 CsCl

Computed at

2023-09-07 23:10:20.250608

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: agm005966410).

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 agm005966410
data_agm005966410
_cell_length_a     9.54049
_cell_length_b     10.30166
_cell_length_c     10.30166
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       876.83146
_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
  Cs1 Cs 0.69811 0.69271 0.84635 1.00000
  Cs2 Cs 0.69812 0.15365 0.30729 1.00000
  Cs3 Cs 0.69811 0.15365 0.84635 1.00000
  Cs4 Cs 0.19811 0.30729 0.15365 1.00000
  Cs5 Cs 0.19812 0.84635 0.69271 1.00000
  Cs6 Cs 0.19811 0.84635 0.15365 1.00000
  W1 W 0.15201 0.33333 0.66667 1.00000
  W2 W 0.65201 0.66667 0.33333 1.00000
  Cl1 Cl 0.01125 0.11809 0.55905 1.00000
  Cl2 Cl 0.01125 0.44096 0.88191 1.00000
  Cl3 Cl 0.01125 0.44096 0.55905 1.00000
  Cl4 Cl 0.51125 0.88191 0.44095 1.00000
  Cl5 Cl 0.51125 0.55904 0.11809 1.00000
  Cl6 Cl 0.51125 0.55904 0.44095 1.00000
  Cl7 Cl 0.79659 0.45202 0.22601 1.00000
  Cl8 Cl 0.79659 0.77399 0.54798 1.00000
  Cl9 Cl 0.79659 0.77399 0.22601 1.00000
  Cl10 Cl 0.29659 0.54798 0.77399 1.00000
  Cl11 Cl 0.29659 0.22601 0.45202 1.00000
  Cl12 Cl 0.29659 0.22601 0.77399 1.00000
  Cl13 Cl 0.64910 0.33333 0.66667 1.00000
  Cl14 Cl 0.14910 0.66667 0.33333 1.00000
  Cl15 Cl 0.95402 0.00000 0.00000 1.00000
  Cl16 Cl 0.45402 0.00000 0.00000 1.00000
Get direct link