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H6WAu

Alexandria ALEX

Alex-ID: agm079304439 · Space group: Pm (#6)

Basic Information

Formula
H6WAu
Alex-ID
agm079304439
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
70.56
ų
Cell a
5.1607
Å
Cell b
5.2184
Å
Cell c
2.8944
Å
α angle
90.00
°
β angle
90.00
°
γ angle
64.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6WAu
H
6.00 · 75.0%
W
1.00 · 12.5%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1659
eV/atom
Formation energy
0.1411
eV/atom
Corrected total energy
-34.5401
eV
Raw total energy
-34.5401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_2225_spg6

Decomposition

W H6Au

Computed at

2025-06-26 23:43:29

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: agm079304439).

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 agm079304439
data_agm079304439
_cell_length_a     5.16069
_cell_length_b     5.21843
_cell_length_c     2.89443
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00014
_cell_angle_gamma  64.85932
_cell_volume       70.56458
_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
  H1 H 0.43769 0.35455 0.03126 1.00000
  H2 H 0.91375 0.20548 0.53125 1.00000
  H3 H 0.41504 0.74622 0.03126 1.00000
  H4 H 0.19962 0.51217 0.53124 1.00000
  H5 H 0.81107 0.44344 0.03126 1.00000
  H6 H 0.52836 0.15935 0.53124 1.00000
  W1 W 0.56622 0.48636 0.53124 1.00000
  Au1 Au 0.87825 0.84243 0.53125 1.00000
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