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Li2SbPbSe4

Alexandria ALEX

Alex-ID: agm004858932 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Li2SbPbSe4
Alex-ID
agm004858932
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
188.71
ų
Cell a
4.0462
Å
Cell b
7.0034
Å
Cell c
7.0788
Å
α angle
70.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2SbPbSe4
Li
2.00 · 25.0%
Sb
1.00 · 12.5%
Pb
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-0.6412
eV/atom
Corrected total energy
-30.7506
eV
Raw total energy
-30.7506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Sb2Se3 Se Li2Se PbSe

Computed at

2022-07-16 21:26:05.656162

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: agm004858932).

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 agm004858932
data_agm004858932
_cell_length_a     4.04622
_cell_length_b     7.00340
_cell_length_c     7.07877
_cell_angle_alpha  70.17566
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99969
_cell_volume       188.70518
_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 0.00000 0.00000 1.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 1.00000 1.00000
  Pb1 Pb 0.00000 0.49999 0.50000 1.00000
  Se1 Se 0.00000 0.76488 0.75734 1.00000
  Se2 Se 1.00000 0.23513 0.24266 1.00000
  Se3 Se 0.50000 0.77172 0.22783 1.00000
  Se4 Se 0.50000 0.22829 0.77217 1.00000
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