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La7Sm12Pb

Alexandria ALEX

Alex-ID: agm005809116 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
La7Sm12Pb
Alex-ID
agm005809116
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
709.68
ų
Cell a
8.9209
Å
Cell b
8.9209
Å
Cell c
8.9209
Å
α angle
89.10
°
β angle
89.10
°
γ angle
89.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7Sm12Pb
La
7.00 · 35.0%
Sm
12.00 · 60.0%
Pb
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2160
eV/atom
Formation energy
0.1349
eV/atom
Corrected total energy
-92.1842
eV
Raw total energy
-92.1842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.7282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_23_spg148

Decomposition

La3Sm5 La3Pb Sm

Computed at

2023-07-16 02:42:20.725149

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: agm005809116).

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 agm005809116
data_agm005809116
_cell_length_a     8.92085
_cell_length_b     8.92085
_cell_length_c     8.92085
_cell_angle_alpha  89.10145
_cell_angle_beta   89.10146
_cell_angle_gamma  89.10146
_cell_volume       709.67638
_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 0.21155 0.61781 0.77011 1.00000
  La2 La 0.38219 0.22989 0.78845 1.00000
  La3 La 0.22989 0.78845 0.38219 1.00000
  La4 La 0.50000 0.50000 0.50000 1.00000
  La5 La 0.77011 0.21155 0.61781 1.00000
  La6 La 0.61781 0.77011 0.21155 1.00000
  La7 La 0.78845 0.38219 0.22989 1.00000
  Sm1 Sm 0.00458 0.33709 0.88365 1.00000
  Sm2 Sm 0.66291 0.11635 0.99542 1.00000
  Sm3 Sm 0.45666 0.12033 0.34469 1.00000
  Sm4 Sm 0.87967 0.65531 0.54334 1.00000
  Sm5 Sm 0.11635 0.99542 0.66291 1.00000
  Sm6 Sm 0.65531 0.54334 0.87967 1.00000
  Sm7 Sm 0.34469 0.45666 0.12033 1.00000
  Sm8 Sm 0.88365 0.00458 0.33709 1.00000
  Sm9 Sm 0.12033 0.34469 0.45666 1.00000
  Sm10 Sm 0.54334 0.87967 0.65531 1.00000
  Sm11 Sm 0.33709 0.88365 0.00458 1.00000
  Sm12 Sm 0.99542 0.66291 0.11635 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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