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AgAs4W

Alexandria ALEX

Alex-ID: agm005463710 · Space group: F-43m (#216)

Basic Information

Formula
AgAs4W
Alex-ID
agm005463710
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
111.63
ų
Cell a
5.4046
Å
Cell b
5.4046
Å
Cell c
5.4046
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgAs4W
Ag
1.00 · 16.7%
As
4.00 · 66.7%
W
1.00 · 16.7%

Energy & Stability

Energy above hull
0.9800
eV/atom
Formation energy
0.9429
eV/atom
Corrected total energy
-28.7452
eV
Raw total energy
-28.7452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3719
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

As3W2 Ag As

Computed at

2023-03-18 05:33:34.655102

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: agm005463710).

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 agm005463710
data_agm005463710
_cell_length_a     5.40456
_cell_length_b     5.40456
_cell_length_c     5.40456
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       111.62606
_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
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  As1 As 0.87196 0.37601 0.37601 1.00000
  As2 As 0.37601 0.37601 0.87196 1.00000
  As3 As 0.37601 0.87196 0.37601 1.00000
  As4 As 0.37601 0.37601 0.37601 1.00000
  W1 W 0.75000 0.75000 0.75000 1.00000
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