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LiAc(PbSe2)2

Alexandria ALEX

Alex-ID: agm004778043 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LiAc(PbSe2)2
Alex-ID
agm004778043
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
459.22
ų
Cell a
4.3022
Å
Cell b
7.4634
Å
Cell c
14.9356
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAc(PbSe2)2
Li
2.00 · 12.5%
Ac
2.00 · 12.5%
Pb
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-1.1132
eV/atom
Corrected total energy
-72.6142
eV
Raw total energy
-72.6142
eV

Electronic Structure

Indirect band gap
1.1546
eV
Direct band gap
1.1546
eV
DOS at Fermi level
-0.0011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

Li2Se Ac2Se3 PbSe

Computed at

2022-07-17 01:05:40.366387

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: agm004778043).

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 agm004778043
data_agm004778043
_cell_length_a     4.30224
_cell_length_b     7.46341
_cell_length_c     14.93563
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.75154
_cell_volume       459.22216
_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 0.84885 0.69770 0.75000 1.00000
  Li2 Li 0.15115 0.30230 0.25000 1.00000
  Ac1 Ac 0.11403 0.22806 0.75000 1.00000
  Ac2 Ac 0.88597 0.77194 0.25000 1.00000
  Pb1 Pb 0.36776 0.73552 0.55494 1.00000
  Pb2 Pb 0.63224 0.26448 0.05494 1.00000
  Pb3 Pb 0.63224 0.26448 0.44506 1.00000
  Pb4 Pb 0.36776 0.73552 0.94506 1.00000
  Se1 Se 0.28052 0.56103 0.12925 1.00000
  Se2 Se 0.71948 0.43897 0.62925 1.00000
  Se3 Se 0.71948 0.43897 0.87075 1.00000
  Se4 Se 0.28052 0.56103 0.37075 1.00000
  Se5 Se 0.00000 0.00000 0.50000 1.00000
  Se6 Se 0.00000 0.00000 0.00000 1.00000
  Se7 Se 0.45338 0.90676 0.75000 1.00000
  Se8 Se 0.54662 0.09324 0.25000 1.00000
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