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LiPbW2

Alexandria ALEX

Alex-ID: agm004076541 · Space group: Cm (#8)

Basic Information

Formula
LiPbW2
Alex-ID
agm004076541
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
72.14
ų
Cell a
4.7933
Å
Cell b
4.7933
Å
Cell c
5.6046
Å
α angle
85.61
°
β angle
85.61
°
γ angle
34.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPbW2
Li
1.00 · 25.0%
Pb
1.00 · 25.0%
W
2.00 · 50.0%

Energy & Stability

Energy above hull
0.8504
eV/atom
Formation energy
0.7214
eV/atom
Corrected total energy
-28.6431
eV
Raw total energy
-28.6431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6871_spg12

Decomposition

LiPb W

Computed at

2023-03-06 18:26:49.747614

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: agm004076541).

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 agm004076541
data_agm004076541
_cell_length_a     4.79331
_cell_length_b     4.79331
_cell_length_c     5.60464
_cell_angle_alpha  85.60541
_cell_angle_beta   85.60541
_cell_angle_gamma  34.19506
_cell_volume       72.13809
_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 0.50105 0.50105 0.49972 1.00000
  Pb1 Pb 0.25152 0.25152 0.27386 1.00000
  W1 W 0.99694 0.99694 0.96470 1.00000
  W2 W 0.75049 0.75049 0.76171 1.00000
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