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Li4GaPb10

Alexandria ALEX

Alex-ID: agm005999770 · Space group: I4/m (#87)

Basic Information

Formula
Li4GaPb10
Alex-ID
agm005999770
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
414.99
ų
Cell a
6.9288
Å
Cell b
8.4791
Å
Cell c
8.4791
Å
α angle
80.39
°
β angle
65.88
°
γ angle
65.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4GaPb10
Li
4.00 · 26.7%
Ga
1.00 · 6.7%
Pb
10.00 · 66.7%

Energy & Stability

Energy above hull
0.1079
eV/atom
Formation energy
-0.0380
eV/atom
Corrected total energy
-48.3381
eV
Raw total energy
-48.3381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Li2Ga3 Pb LiPb

Computed at

2023-08-08 08:37:23.805536

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: agm005999770).

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 agm005999770
data_agm005999770
_cell_length_a     6.92878
_cell_length_b     8.47909
_cell_length_c     8.47909
_cell_angle_alpha  80.39017
_cell_angle_beta   65.88432
_cell_angle_gamma  65.88433
_cell_volume       414.98568
_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 0.39768 0.80288 0.40176 1.00000
  Li2 Li 0.79944 0.59824 0.80288 1.00000
  Li3 Li 0.20056 0.40176 0.19712 1.00000
  Li4 Li 0.60232 0.19712 0.59824 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.25000 0.50000 0.50000 1.00000
  Pb2 Pb 0.64905 0.30091 0.89546 1.00000
  Pb3 Pb 0.05004 0.10454 0.30091 1.00000
  Pb4 Pb 0.45549 0.89546 0.69909 1.00000
  Pb5 Pb 0.84542 0.69909 0.10454 1.00000
  Pb6 Pb 0.35095 0.69909 0.10454 1.00000
  Pb7 Pb 0.75000 0.50000 0.50000 1.00000
  Pb8 Pb 0.15458 0.30091 0.89546 1.00000
  Pb9 Pb 0.54451 0.10454 0.30091 1.00000
  Pb10 Pb 0.94996 0.89546 0.69909 1.00000
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