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La3PbS2

Alexandria ALEX

Alex-ID: agm005804321 · Space group: Cmcm (#63)

Basic Information

Formula
La3PbS2
Alex-ID
agm005804321
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
362.72
ų
Cell a
4.7142
Å
Cell b
7.5810
Å
Cell c
10.6786
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3PbS2
La
6.00 · 50.0%
Pb
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2425
eV/atom
Formation energy
-1.6347
eV/atom
Corrected total energy
-73.1075
eV
Raw total energy
-70.4537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
7.1511
Total magnetisation
1.7508
μB

Additional Information

Prototype ID

AB2C3_39_spg63

Decomposition

LaPb2 La5Pb3S LaS

Computed at

2023-08-25 03:54:18.176338

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: agm005804321).

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 agm005804321
data_agm005804321
_cell_length_a     4.71420
_cell_length_b     7.58097
_cell_length_c     10.67856
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.11488
_cell_volume       362.71744
_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
  La1 La 0.63643 0.27285 0.06003 1.00000
  La2 La 0.08892 0.17783 0.75000 1.00000
  La3 La 0.63643 0.27285 0.43997 1.00000
  La4 La 0.91108 0.82217 0.25000 1.00000
  La5 La 0.36357 0.72715 0.93997 1.00000
  La6 La 0.36357 0.72715 0.56003 1.00000
  Pb1 Pb 0.23973 0.47945 0.25000 1.00000
  Pb2 Pb 0.76027 0.52055 0.75000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.50616 0.01231 0.25000 1.00000
  S4 S 0.49384 0.98769 0.75000 1.00000
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