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La2SmPb

Alexandria ALEX

Alex-ID: agm005649512 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
La2SmPb
Alex-ID
agm005649512
Elements
3
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
263.25
ų
Cell a
6.9625
Å
Cell b
7.0701
Å
Cell c
7.0701
Å
α angle
73.49
°
β angle
60.50
°
γ angle
60.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2SmPb
La
4.00 · 50.0%
Sm
2.00 · 25.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
-0.3277
eV/atom
Corrected total energy
-39.1955
eV
Raw total energy
-39.1955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
11.3351
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2_1259_spg140

Decomposition

Sm5Pb3 La3Pb Sm

Computed at

2023-07-12 04:39:26.950732

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: agm005649512).

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 agm005649512
data_agm005649512
_cell_length_a     6.96253
_cell_length_b     7.07011
_cell_length_c     7.07011
_cell_angle_alpha  73.49087
_cell_angle_beta   60.50207
_cell_angle_gamma  60.50207
_cell_volume       263.25200
_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 0.20397 0.29603 0.79603 1.00000
  La2 La 0.29603 0.70397 0.20397 1.00000
  La3 La 0.79603 0.70397 0.20397 1.00000
  La4 La 0.70397 0.29603 0.79603 1.00000
  Sm1 Sm 0.75000 0.18272 0.31728 1.00000
  Sm2 Sm 0.25000 0.81728 0.68272 1.00000
  Pb1 Pb 0.25000 0.20546 0.29454 1.00000
  Pb2 Pb 0.75000 0.79454 0.70546 1.00000
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