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Li4As2PbO8

Alexandria ALEX

Alex-ID: agm020201284 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Li4As2PbO8
Alex-ID
agm020201284
Elements
4
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
829.97
ų
Cell a
8.2646
Å
Cell b
11.0252
Å
Cell c
9.9855
Å
α angle
90.00
°
β angle
114.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4As2PbO8
Li
16.00 · 26.7%
As
8.00 · 13.3%
Pb
4.00 · 6.7%
O
32.00 · 53.3%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-2.0761
eV/atom
Corrected total energy
-365.8773
eV
Raw total energy
-343.4040
eV

Electronic Structure

Indirect band gap
3.4963
eV
Direct band gap
3.5228
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D8_209_spg14

Decomposition

As2Pb3O8 Li3AsO4

Computed at

2025-01-02 17:21:25

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: agm020201284).

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 agm020201284
data_agm020201284
_cell_length_a     8.26462
_cell_length_b     11.02525
_cell_length_c     9.98554
_cell_angle_alpha  90.00000
_cell_angle_beta   114.19182
_cell_angle_gamma  90.00000
_cell_volume       829.97025
_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 0.53770 0.33494 0.42990 1.00000
  Li2 Li 0.55422 0.84054 0.34602 1.00000
  Li3 Li 0.86603 0.65985 0.77119 1.00000
  Li4 Li 0.73922 0.57661 0.50745 1.00000
  Li5 Li 0.76078 0.07661 0.49255 1.00000
  Li6 Li 0.63397 0.15985 0.22881 1.00000
  Li7 Li 0.94578 0.34054 0.65398 1.00000
  Li8 Li 0.96230 0.83494 0.57010 1.00000
  Li9 Li 0.03770 0.16506 0.42990 1.00000
  Li10 Li 0.05422 0.65946 0.34602 1.00000
  Li11 Li 0.36603 0.84015 0.77119 1.00000
  Li12 Li 0.23922 0.92339 0.50745 1.00000
  Li13 Li 0.26078 0.42339 0.49255 1.00000
  Li14 Li 0.13397 0.34015 0.22881 1.00000
  Li15 Li 0.44578 0.15946 0.65398 1.00000
  Li16 Li 0.46230 0.66506 0.57010 1.00000
  As1 As 0.35463 0.58412 0.24980 1.00000
  As2 As 0.85463 0.91588 0.24980 1.00000
  As3 As 0.14537 0.08412 0.75020 1.00000
  As4 As 0.64537 0.41588 0.75020 1.00000
  As5 As 0.67412 0.90326 0.68594 1.00000
  As6 As 0.82588 0.40326 0.31406 1.00000
  As7 As 0.17412 0.59674 0.68594 1.00000
  As8 As 0.32588 0.09674 0.31406 1.00000
  Pb1 Pb 0.86978 0.14701 0.95844 1.00000
  Pb2 Pb 0.63022 0.64701 0.04156 1.00000
  Pb3 Pb 0.36978 0.35299 0.95844 1.00000
  Pb4 Pb 0.13022 0.85299 0.04156 1.00000
  O1 O 0.33926 0.94982 0.25988 1.00000
  O2 O 0.51557 0.66578 0.38722 1.00000
  O3 O 0.41480 0.56136 0.10419 1.00000
  O4 O 0.66870 0.55662 0.68547 1.00000
  O5 O 0.53274 0.16298 0.37015 1.00000
  O6 O 0.82327 0.81583 0.82355 1.00000
  O7 O 0.84402 0.33855 0.80961 1.00000
  O8 O 0.73175 0.90762 0.53789 1.00000
  O9 O 0.76825 0.40762 0.46211 1.00000
  O10 O 0.65598 0.83855 0.19039 1.00000
  O11 O 0.67673 0.31583 0.17645 1.00000
  O12 O 0.96726 0.66298 0.62985 1.00000
  O13 O 0.83130 0.05662 0.31453 1.00000
  O14 O 0.08520 0.06136 0.89581 1.00000
  O15 O 0.83926 0.55018 0.25988 1.00000
  O16 O 0.98443 0.16578 0.61278 1.00000
  O17 O 0.01557 0.83422 0.38722 1.00000
  O18 O 0.16074 0.44982 0.74012 1.00000
  O19 O 0.91480 0.93864 0.10419 1.00000
  O20 O 0.16870 0.94338 0.68547 1.00000
  O21 O 0.03274 0.33702 0.37015 1.00000
  O22 O 0.32327 0.68417 0.82355 1.00000
  O23 O 0.34402 0.16145 0.80961 1.00000
  O24 O 0.23175 0.59238 0.53789 1.00000
  O25 O 0.26825 0.09238 0.46211 1.00000
  O26 O 0.15598 0.66145 0.19039 1.00000
  O27 O 0.17673 0.18417 0.17645 1.00000
  O28 O 0.46726 0.83702 0.62985 1.00000
  O29 O 0.33130 0.44338 0.31453 1.00000
  O30 O 0.58520 0.43864 0.89581 1.00000
  O31 O 0.48443 0.33422 0.61278 1.00000
  O32 O 0.66074 0.05018 0.74012 1.00000
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