Navigation

HEAS Data Platform · Materials Science Database

Sr3(LiPb)4

Alexandria ALEX

Alex-ID: agm005696940 · Space group: Immm (#71)

Basic Information

Formula
Sr3(LiPb)4
Alex-ID
agm005696940
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
313.39
ų
Cell a
4.9596
Å
Cell b
7.7197
Å
Cell c
9.3834
Å
α angle
114.29
°
β angle
105.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(LiPb)4
Sr
3.00 · 27.3%
Li
4.00 · 36.4%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.4093
eV/atom
Corrected total energy
-32.0596
eV
Raw total energy
-32.0596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0390
eV
DOS at Fermi level
9.3064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

SrLiPb Sr3LiPb3 Li8Pb3

Computed at

2023-06-29 20:48:22.811163

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: agm005696940).

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 agm005696940
data_agm005696940
_cell_length_a     4.95961
_cell_length_b     7.71968
_cell_length_c     9.38342
_cell_angle_alpha  114.28948
_cell_angle_beta   105.32390
_cell_angle_gamma  90.00000
_cell_volume       313.39158
_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
  Sr1 Sr 0.13102 0.13102 0.26204 1.00000
  Sr2 Sr 0.86898 0.86898 0.73796 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Li1 Li 0.32625 0.13810 0.65250 1.00000
  Li2 Li 0.67375 0.48559 0.34750 1.00000
  Li3 Li 0.67375 0.86190 0.34750 1.00000
  Li4 Li 0.32625 0.51441 0.65250 1.00000
  Pb1 Pb 0.21178 0.71178 0.42356 1.00000
  Pb2 Pb 0.78822 0.28822 0.57644 1.00000
  Pb3 Pb 0.50000 0.80585 0.00000 1.00000
  Pb4 Pb 0.50000 0.19415 1.00000 1.00000
Get direct link