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La2SmPb2

Alexandria ALEX

Alex-ID: agm003398005 · Space group: C2/m (#12)

Basic Information

Formula
La2SmPb2
Alex-ID
agm003398005
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.53
ų
Cell a
4.9578
Å
Cell b
7.0419
Å
Cell c
10.8080
Å
α angle
78.14
°
β angle
76.74
°
γ angle
69.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2SmPb2
La
4.00 · 40.0%
Sm
2.00 · 20.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1127
eV/atom
Formation energy
-0.4775
eV/atom
Corrected total energy
-48.7654
eV
Raw total energy
-48.7654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
9.6755
Total magnetisation
-0.0074
μB

Additional Information

Prototype ID

AB2C2_508_spg12

Decomposition

La4SmPb3 Sm5Pb3 La4Pb3

Computed at

2022-02-11 00:53:11.041962

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: agm003398005).

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 agm003398005
data_agm003398005
_cell_length_a     4.95785
_cell_length_b     7.04190
_cell_length_c     10.80799
_cell_angle_alpha  78.14100
_cell_angle_beta   76.74058
_cell_angle_gamma  69.38877
_cell_volume       340.52850
_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 0.31855 0.27291 0.08998 1.00000
  La2 La 0.49104 0.34065 0.67727 1.00000
  La3 La 0.68145 0.72709 0.91002 1.00000
  La4 La 0.50896 0.65935 0.32273 1.00000
  Sm1 Sm 0.78900 0.07151 0.35050 1.00000
  Sm2 Sm 0.21100 0.92849 0.64950 1.00000
  Pb1 Pb 0.96127 0.18940 0.88807 1.00000
  Pb2 Pb 0.13244 0.31217 0.42295 1.00000
  Pb3 Pb 0.03873 0.81060 0.11193 1.00000
  Pb4 Pb 0.86756 0.68783 0.57705 1.00000
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