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La3W

Alexandria ALEX

Alex-ID: agm005493978 · Space group: Pm-3n (#223)

Basic Information

Formula
La3W
Alex-ID
agm005493978
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
218.01
ų
Cell a
6.0185
Å
Cell b
6.0185
Å
Cell c
6.0185
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3W
La
6.00 · 75.0%
W
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6413
eV/atom
Formation energy
0.6413
eV/atom
Corrected total energy
-50.3404
eV
Raw total energy
-50.3404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.4460
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

W La

Computed at

2023-03-19 00:30:05.688759

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: agm005493978).

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 agm005493978
data_agm005493978
_cell_length_a     6.01852
_cell_length_b     6.01852
_cell_length_c     6.01852
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.00660
_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 0.00000 0.25000 0.50000 1.00000
  La2 La 0.00000 0.75000 0.50000 1.00000
  La3 La 0.25000 0.50000 0.00000 1.00000
  La4 La 0.50000 0.00000 0.25000 1.00000
  La5 La 0.50000 0.00000 0.75000 1.00000
  La6 La 0.75000 0.50000 0.00000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.50000 0.50000 0.50000 1.00000
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