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HEAS Data Platform · Materials Science Database

Li5W3

Alexandria ALEX

Alex-ID: agm005489771 · Space group: Cmmm (#65)

Basic Information

Formula
Li5W3
Alex-ID
agm005489771
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
127.87
ų
Cell a
5.5101
Å
Cell b
5.5101
Å
Cell c
4.2158
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5W3
Li
5.00 · 62.5%
W
3.00 · 37.5%

Energy & Stability

Energy above hull
0.6124
eV/atom
Formation energy
0.6124
eV/atom
Corrected total energy
-43.5296
eV
Raw total energy
-43.5296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_3_spg65

Decomposition

W Li

Computed at

2023-03-19 00:54:31.877271

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: agm005489771).

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 agm005489771
data_agm005489771
_cell_length_a     5.51007
_cell_length_b     5.51007
_cell_length_c     4.21585
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  92.52854
_cell_volume       127.87226
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.79203 0.20797 0.50000 1.00000
  Li5 Li 0.20797 0.79203 0.50000 1.00000
  W1 W 0.50000 0.50000 0.00000 1.00000
  W2 W 0.68166 0.68166 0.50000 1.00000
  W3 W 0.31834 0.31834 0.50000 1.00000
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