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Ag3W

Alexandria ALEX

Alex-ID: agm005495740 · Space group: Cmcm (#63)

Basic Information

Formula
Ag3W
Alex-ID
agm005495740
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
141.61
ų
Cell a
6.6017
Å
Cell b
6.6017
Å
Cell c
3.2500
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3W
Ag
6.00 · 75.0%
W
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4201
eV/atom
Formation energy
0.4201
eV/atom
Corrected total energy
-39.6533
eV
Raw total energy
-39.6533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_233_spg63

Decomposition

W Ag

Computed at

2023-03-18 07:43:38.738168

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: agm005495740).

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 agm005495740
data_agm005495740
_cell_length_a     6.60165
_cell_length_b     6.60165
_cell_length_c     3.24997
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.24863
_cell_volume       141.60588
_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 0.62322 0.12188 0.75000 1.00000
  Ag2 Ag 0.13093 0.13093 0.75000 1.00000
  Ag3 Ag 0.87812 0.37678 0.25000 1.00000
  Ag4 Ag 0.12188 0.62322 0.75000 1.00000
  Ag5 Ag 0.86907 0.86907 0.25000 1.00000
  Ag6 Ag 0.37678 0.87812 0.25000 1.00000
  W1 W 0.39964 0.39964 0.25000 1.00000
  W2 W 0.60036 0.60036 0.75000 1.00000
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