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W(AuBr)2

Alexandria ALEX

Alex-ID: agm002963579 · Space group: P4/mbm (#127)

Basic Information

Formula
W(AuBr)2
Alex-ID
agm002963579
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
282.68
ų
Cell a
6.7030
Å
Cell b
6.7030
Å
Cell c
6.2917
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
W(AuBr)2
Au
4.00 · 40.0%
Br
4.00 · 40.0%
W
2.00 · 20.0%

Energy & Stability

Energy above hull
1.2550
eV/atom
Formation energy
0.9750
eV/atom
Corrected total energy
-35.9571
eV
Raw total energy
-35.9571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9141
Total magnetisation
7.0584
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

Au WBr2

Computed at

2016-12-05 19:56:34

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: agm002963579).

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 agm002963579
data_agm002963579
_cell_length_a     6.70295
_cell_length_b     6.70295
_cell_length_c     6.29171
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.68397
_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
  Au1 Au 0.14032 0.64032 0.50000 1.00000
  Au2 Au 0.64032 0.85968 0.50000 1.00000
  Au3 Au 0.85968 0.35968 0.50000 1.00000
  Au4 Au 0.35968 0.14032 0.50000 1.00000
  Br1 Br 0.33372 0.83372 0.00000 1.00000
  Br2 Br 0.83372 0.66628 0.00000 1.00000
  Br3 Br 0.66628 0.16628 0.00000 1.00000
  Br4 Br 0.16628 0.33372 0.00000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.50000 0.50000 0.00000 1.00000
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