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LaAg4W

Alexandria ALEX

Alex-ID: agm005452210 · Space group: F-43m (#216)

Basic Information

Formula
LaAg4W
Alex-ID
agm005452210
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
124.86
ų
Cell a
5.6102
Å
Cell b
5.6102
Å
Cell c
5.6102
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAg4W
La
1.00 · 16.7%
Ag
4.00 · 66.7%
W
1.00 · 16.7%

Energy & Stability

Energy above hull
0.6455
eV/atom
Formation energy
0.4742
eV/atom
Corrected total energy
-26.4405
eV
Raw total energy
-26.4405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0512
Total magnetisation
3.5075
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

LaAg3 LaAg5 W

Computed at

2023-03-17 22:20:00.814737

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: agm005452210).

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 agm005452210
data_agm005452210
_cell_length_a     5.61017
_cell_length_b     5.61017
_cell_length_c     5.61017
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       124.85702
_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
  La1 La 0.75000 0.75000 0.75000 1.00000
  Ag1 Ag 0.87715 0.37428 0.37428 1.00000
  Ag2 Ag 0.37428 0.37428 0.87715 1.00000
  Ag3 Ag 0.37428 0.87715 0.37428 1.00000
  Ag4 Ag 0.37428 0.37428 0.37428 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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