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As5W

Alexandria ALEX

Alex-ID: agm005432645 · Space group: Cm (#8)

Basic Information

Formula
As5W
Alex-ID
agm005432645
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
134.03
ų
Cell a
5.2923
Å
Cell b
5.2923
Å
Cell c
7.9761
Å
α angle
82.70
°
β angle
82.70
°
γ angle
37.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As5W
As
5.00 · 83.3%
W
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1864
eV/atom
Formation energy
0.1494
eV/atom
Corrected total energy
-35.3046
eV
Raw total energy
-35.3046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_89_spg8

Decomposition

As3W2 As

Computed at

2023-03-18 05:49:52.180754

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: agm005432645).

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 agm005432645
data_agm005432645
_cell_length_a     5.29234
_cell_length_b     5.29234
_cell_length_c     7.97608
_cell_angle_alpha  82.70411
_cell_angle_beta   82.70411
_cell_angle_gamma  37.25920
_cell_volume       134.03152
_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
  As1 As 0.02207 0.02207 0.03354 1.00000
  As2 As 0.70646 0.70646 0.71269 1.00000
  As3 As 0.29651 0.29651 0.25963 1.00000
  As4 As 0.36325 0.36325 0.78604 1.00000
  As5 As 0.05898 0.05898 0.33248 1.00000
  W1 W 0.71940 0.71940 0.04228 1.00000
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