Navigation

HEAS Data Platform · Materials Science Database

W2Br

Alexandria ALEX

Alex-ID: agm005432896 · Space group: Cm (#8)

Basic Information

Formula
W2Br
Alex-ID
agm005432896
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
110.06
ų
Cell a
5.8061
Å
Cell b
5.8061
Å
Cell c
7.3701
Å
α angle
62.39
°
β angle
62.39
°
γ angle
30.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
W2Br
W
4.00 · 66.7%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
1.2204
eV/atom
Formation energy
0.9871
eV/atom
Corrected total energy
-49.2356
eV
Raw total energy
-49.2356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0609
eV
DOS at Fermi level
4.6890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_200_spg12

Decomposition

WBr2 W

Computed at

2023-03-19 06:23:55.022256

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: agm005432896).

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 agm005432896
data_agm005432896
_cell_length_a     5.80609
_cell_length_b     5.80609
_cell_length_c     7.37012
_cell_angle_alpha  62.39373
_cell_angle_beta   62.39373
_cell_angle_gamma  30.33194
_cell_volume       110.06330
_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 0.32152 0.32152 0.33569 1.00000
  W2 W 0.36449 0.36449 0.69480 1.00000
  W3 W 0.03740 0.03740 0.36911 1.00000
  W4 W 0.75882 0.75882 0.08155 1.00000
  Br1 Br 0.00495 0.00495 0.04309 1.00000
  Br2 Br 0.67948 0.67948 0.64243 1.00000
Get direct link