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LiAl2H4Pb2(O2F3)2

Alexandria ALEX

Alex-ID: agm005221862 · Space group: P-1 (#2)

Basic Information

Formula
LiAl2H4Pb2(O2F3)2
Alex-ID
agm005221862
Elements
6
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
233.86
ų
Cell a
4.6869
Å
Cell b
7.2230
Å
Cell c
7.5999
Å
α angle
114.22
°
β angle
93.74
°
γ angle
91.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAl2H4Pb2(O2F3)2
Li
1.00 · 5.3%
Al
2.00 · 10.5%
H
4.00 · 21.1%
Pb
2.00 · 10.5%
O
4.00 · 21.1%
F
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0962
eV/atom
Formation energy
-2.4849
eV/atom
Corrected total energy
-105.3504
eV
Raw total energy
-102.5412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6553
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C2D4E4F6_1_spg2

Decomposition

AlH2PbO2F3 AlHO2 H2O Li3AlF6 LiF Pb

Computed at

2023-05-07 21:21:49.698853

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: agm005221862).

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 agm005221862
data_agm005221862
_cell_length_a     4.68688
_cell_length_b     7.22295
_cell_length_c     7.59985
_cell_angle_alpha  114.21836
_cell_angle_beta   93.73817
_cell_angle_gamma  91.01703
_cell_volume       233.85595
_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 0.50267 0.99763 0.49613 1.00000
  Al1 Al 0.95807 0.68936 0.16786 1.00000
  Al2 Al 0.04738 0.30577 0.82448 1.00000
  H1 H 0.40413 0.48846 0.14056 1.00000
  H2 H 0.60140 0.50666 0.85181 1.00000
  H3 H 0.36367 0.86973 0.10917 1.00000
  H4 H 0.64190 0.12523 0.88308 1.00000
  Pb1 Pb 0.03526 0.76960 0.73749 1.00000
  Pb2 Pb 0.97049 0.22548 0.25475 1.00000
  O1 O 0.20382 0.46370 0.08478 1.00000
  O2 O 0.80168 0.53140 0.90765 1.00000
  O3 O 0.15581 0.86214 0.07379 1.00000
  O4 O 0.84979 0.13287 0.91851 1.00000
  F1 F 0.68329 0.88359 0.23074 1.00000
  F2 F 0.32224 0.11157 0.76156 1.00000
  F3 F 0.73383 0.55495 0.27188 1.00000
  F4 F 0.27144 0.44025 0.72042 1.00000
  F5 F 0.16976 0.81498 0.39707 1.00000
  F6 F 0.83546 0.18035 0.59536 1.00000
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