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WCl2

Alexandria ALEX

Alex-ID: agm005441824 · Space group: I4/mcm (#140)

Basic Information

Formula
WCl2
Alex-ID
agm005441824
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
109.97
ų
Cell a
5.2510
Å
Cell b
5.2510
Å
Cell c
5.2510
Å
α angle
105.82
°
β angle
105.82
°
γ angle
117.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
WCl2
W
2.00 · 33.3%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
1.2051
eV/atom
Formation energy
0.0797
eV/atom
Corrected total energy
-30.4437
eV
Raw total energy
-30.4437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
6.2212
Total magnetisation
-0.0050
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

WCl2

Computed at

2023-03-19 08:21:15.974168

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: agm005441824).

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 agm005441824
data_agm005441824
_cell_length_a     5.25098
_cell_length_b     5.25098
_cell_length_c     5.25098
_cell_angle_alpha  105.81781
_cell_angle_beta   105.81781
_cell_angle_gamma  117.05472
_cell_volume       109.97206
_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
  W1 W 0.75000 0.75000 0.00000 1.00000
  W2 W 0.25000 0.25000 0.00000 1.00000
  Cl1 Cl 0.18454 0.31546 0.50000 1.00000
  Cl2 Cl 0.81546 0.68454 0.50000 1.00000
  Cl3 Cl 0.68454 0.18454 0.86908 1.00000
  Cl4 Cl 0.31546 0.81546 0.13092 1.00000
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