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As2W

Alexandria ALEX

Alex-ID: agm002136128 · Space group: C2/m (#12)

Basic Information

Formula
As2W
Alex-ID
agm002136128
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.95
ų
Cell a
3.3487
Å
Cell b
4.8763
Å
Cell c
7.0271
Å
α angle
79.14
°
β angle
76.14
°
γ angle
69.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As2W
As
4.00 · 66.7%
W
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.0727
eV/atom
Corrected total energy
-44.9404
eV
Raw total energy
-44.9404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1135
eV
DOS at Fermi level
2.5833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_83_spg12

Decomposition

As3W2 As

Computed at

2023-03-24 06:27:53.406591

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: agm002136128).

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 agm002136128
data_agm002136128
_cell_length_a     3.34873
_cell_length_b     4.87630
_cell_length_c     7.02709
_cell_angle_alpha  79.13672
_cell_angle_beta   76.14126
_cell_angle_gamma  69.95828
_cell_volume       103.94718
_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 0.83461 0.25914 0.03269 1.00000
  As2 As 0.12540 0.74086 0.96731 1.00000
  As3 As 0.57698 0.19735 0.60891 1.00000
  As4 As 0.38302 0.80265 0.39109 1.00000
  W1 W 0.13111 0.39699 0.29920 1.00000
  W2 W 0.82888 0.60301 0.70080 1.00000
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