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W3Cl4

Alexandria ALEX

Alex-ID: agm005485472 · Space group: I4/mmm (#139)

Basic Information

Formula
W3Cl4
Alex-ID
agm005485472
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
135.57
ų
Cell a
15.2904
Å
Cell b
15.2904
Å
Cell c
15.2904
Å
α angle
168.77
°
β angle
168.77
°
γ angle
15.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
W3Cl4
W
3.00 · 42.9%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.8643
eV/atom
Formation energy
-0.1003
eV/atom
Corrected total energy
-44.5770
eV
Raw total energy
-44.5770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

WCl2 W

Computed at

2023-03-19 11:28:04.641001

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: agm005485472).

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 agm005485472
data_agm005485472
_cell_length_a     15.29036
_cell_length_b     15.29036
_cell_length_c     15.29036
_cell_angle_alpha  168.77000
_cell_angle_beta   168.77000
_cell_angle_gamma  15.90724
_cell_volume       135.57472
_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 0.00000 0.00000 0.00000 1.00000
  W2 W 0.28017 0.28017 0.00000 1.00000
  W3 W 0.71983 0.71983 0.00000 1.00000
  Cl1 Cl 0.16469 0.16469 0.00000 1.00000
  Cl2 Cl 0.83531 0.83531 0.00000 1.00000
  Cl3 Cl 0.45059 0.45059 0.00000 1.00000
  Cl4 Cl 0.54941 0.54941 0.00000 1.00000
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