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WAu2

Alexandria ALEX

Alex-ID: agm005455448 · Space group: Cm (#8)

Basic Information

Formula
WAu2
Alex-ID
agm005455448
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
103.95
ų
Cell a
5.6818
Å
Cell b
5.6818
Å
Cell c
7.0335
Å
α angle
76.21
°
β angle
76.21
°
γ angle
28.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
WAu2
W
2.00 · 33.3%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3859
eV/atom
Formation energy
0.3859
eV/atom
Corrected total energy
-36.7002
eV
Raw total energy
-36.7002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1009
eV
DOS at Fermi level
3.8486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Au W

Computed at

2023-03-22 01:21:25.779611

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: agm005455448).

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 agm005455448
data_agm005455448
_cell_length_a     5.68182
_cell_length_b     5.68182
_cell_length_c     7.03347
_cell_angle_alpha  76.20625
_cell_angle_beta   76.20625
_cell_angle_gamma  28.18247
_cell_volume       103.94661
_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 0.93561 0.93561 0.62518 1.00000
  W2 W 0.27800 0.27800 0.93522 1.00000
  Au1 Au 0.99468 0.99468 0.99577 1.00000
  Au2 Au 0.62035 0.62035 0.27284 1.00000
  Au3 Au 0.34534 0.34534 0.33888 1.00000
  Au4 Au 0.65936 0.65936 0.66545 1.00000
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