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W2Cl4F5

Alexandria ALEX

Alex-ID: agm005679076 · Space group: P2/m (#10)

Basic Information

Formula
W2Cl4F5
Alex-ID
agm005679076
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
230.96
ų
Cell a
3.8310
Å
Cell b
6.0159
Å
Cell c
10.0290
Å
α angle
87.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
W2Cl4F5
W
2.00 · 18.2%
Cl
4.00 · 36.4%
F
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2281
eV/atom
Formation energy
-1.8690
eV/atom
Corrected total energy
-58.5834
eV
Raw total energy
-49.8814
eV

Electronic Structure

Indirect band gap
0.0017
eV
Direct band gap
0.1221
eV
DOS at Fermi level
4.0541
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

A2B4C5_782_spg10

Decomposition

WCl4 WCl6 WF4

Computed at

2023-06-21 14:25:43.318547

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: agm005679076).

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 agm005679076
data_agm005679076
_cell_length_a     3.83101
_cell_length_b     6.01590
_cell_length_c     10.02904
_cell_angle_alpha  87.72383
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.95651
_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 0.98771 0.71384 1.00000
  W2 W 0.00000 0.01229 0.28616 1.00000
  Cl1 Cl 0.50000 0.23874 0.64345 1.00000
  Cl2 Cl 0.50000 0.19084 0.15581 1.00000
  Cl3 Cl 0.50000 0.76126 0.35655 1.00000
  Cl4 Cl 0.50000 0.80916 0.84419 1.00000
  F1 F 0.00000 0.82726 0.13544 1.00000
  F2 F 0.00000 0.31496 0.34527 1.00000
  F3 F 0.00000 0.00000 0.50000 1.00000
  F4 F 0.00000 0.68504 0.65473 1.00000
  F5 F 0.00000 0.17274 0.86456 1.00000
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