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La3PmPb2S

Alexandria ALEX

Alex-ID: agm004760281 · Space group: Immm (#71)

Basic Information

Formula
La3PmPb2S
Alex-ID
agm004760281
Elements
4
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
241.20
ų
Cell a
5.2924
Å
Cell b
5.3666
Å
Cell c
9.2909
Å
α angle
106.79
°
β angle
106.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3PmPb2S
La
3.00 · 42.9%
Pm
1.00 · 14.3%
Pb
2.00 · 28.6%
S
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1920
eV/atom
Formation energy
-0.9670
eV/atom
Corrected total energy
-37.8462
eV
Raw total energy
-37.1827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
4.7580
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D3_148_spg71

Decomposition

La5Pb3S LaS Pm5Pb3S Pm

Computed at

2022-07-01 13:32:42.515936

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: agm004760281).

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 agm004760281
data_agm004760281
_cell_length_a     5.29243
_cell_length_b     5.36663
_cell_length_c     9.29086
_cell_angle_alpha  106.78687
_cell_angle_beta   106.54802
_cell_angle_gamma  90.00000
_cell_volume       241.19976
_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 0.00000 0.50000 0.00000 1.00000
  La2 La 0.16984 0.16984 0.33967 1.00000
  La3 La 0.83016 0.83016 0.66033 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.63480 0.63480 0.26960 1.00000
  Pb2 Pb 0.36520 0.36520 0.73040 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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