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As2W

Alexandria ALEX

Alex-ID: agm002136129 · Space group: Cmc2_1 (#36)

Basic Information

Formula
As2W
Alex-ID
agm002136129
Elements
2
Sites
6
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
104.44
ų
Cell a
3.3061
Å
Cell b
5.3415
Å
Cell c
6.1400
Å
α angle
90.00
°
β angle
105.60
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-0.0107
eV/atom
Corrected total energy
-44.5688
eV
Raw total energy
-44.5688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0600
eV
DOS at Fermi level
1.1136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_201_spg36

Decomposition

As3W2 As

Computed at

2018-05-22 10:08:19

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: agm002136129).

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 agm002136129
data_agm002136129
_cell_length_a     3.30614
_cell_length_b     5.34153
_cell_length_c     6.14000
_cell_angle_alpha  90.00000
_cell_angle_beta   105.60291
_cell_angle_gamma  90.00000
_cell_volume       104.43552
_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 0.43346 0.62547 0.86702 1.00000
  As2 As 0.56654 0.12547 0.13298 1.00000
  As3 As 0.70564 0.78992 0.41136 1.00000
  As4 As 0.29436 0.28992 0.58864 1.00000
  W1 W 0.09447 0.50161 0.18904 1.00000
  W2 W 0.90553 0.00161 0.81096 1.00000
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