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LiBi2As2(PbO5)2

Alexandria ALEX

Alex-ID: agm005267438 · Space group: P1 (#1)

Basic Information

Formula
LiBi2As2(PbO5)2
Alex-ID
agm005267438
Elements
5
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
286.37
ų
Cell a
5.8917
Å
Cell b
7.3846
Å
Cell c
7.5640
Å
α angle
109.71
°
β angle
107.30
°
γ angle
97.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiBi2As2(PbO5)2
Li
1.00 · 5.9%
Bi
2.00 · 11.8%
As
2.00 · 11.8%
Pb
2.00 · 11.8%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.1339
eV/atom
Formation energy
-1.6633
eV/atom
Corrected total energy
-104.2504
eV
Raw total energy
-97.2275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E10_21_spg1

Decomposition

As2Pb2O5 BiAsPbO5 As2Pb8O13 Li3AsO4 Bi2O3

Computed at

2023-05-07 13:15:54.910973

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: agm005267438).

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 agm005267438
data_agm005267438
_cell_length_a     5.89168
_cell_length_b     7.38459
_cell_length_c     7.56400
_cell_angle_alpha  109.70917
_cell_angle_beta   107.30478
_cell_angle_gamma  97.16556
_cell_volume       286.36686
_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 0.18558 0.92713 0.30531 1.00000
  Bi1 Bi 0.82813 0.70058 0.89087 1.00000
  Bi2 Bi 0.04400 0.24428 0.04124 1.00000
  As1 As 0.36480 0.32926 0.68025 1.00000
  As2 As 0.66871 0.67723 0.33765 1.00000
  Pb1 Pb 0.62834 0.15417 0.29961 1.00000
  Pb2 Pb 0.31138 0.89969 0.72619 1.00000
  O1 O 0.84067 0.70376 0.58117 1.00000
  O2 O 0.14802 0.22544 0.76284 1.00000
  O3 O 0.25656 0.21806 0.41389 1.00000
  O4 O 0.41243 0.59483 0.76773 1.00000
  O5 O 0.48161 0.83844 0.34367 1.00000
  O6 O 0.67379 0.32485 0.77966 1.00000
  O7 O 0.22861 0.99981 0.02770 1.00000
  O8 O 0.72407 0.98782 0.96980 1.00000
  O9 O 0.50578 0.43377 0.19920 1.00000
  O10 O 0.88005 0.74088 0.23436 1.00000
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