Navigation

HEAS Data Platform · Materials Science Database

La3SmPb2C

Alexandria ALEX

Alex-ID: agm050848616 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
La3SmPb2C
Alex-ID
agm050848616
Elements
4
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
219.30
ų
Cell a
9.2357
Å
Cell b
9.2357
Å
Cell c
5.1080
Å
α angle
73.96
°
β angle
106.04
°
γ angle
148.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3SmPb2C
La
3.00 · 42.9%
Sm
1.00 · 14.3%
Pb
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-0.4933
eV/atom
Corrected total energy
-39.5998
eV
Raw total energy
-39.5998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1558
eV
DOS at Fermi level
1.2269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3_148_spg71

Decomposition

La2Sm2Pb2C La4Pb3 La3PbC LaC2

Computed at

2025-04-17 16:39:26

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: agm050848616).

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 agm050848616
data_agm050848616
_cell_length_a     9.23566
_cell_length_b     9.23566
_cell_length_c     5.10798
_cell_angle_alpha  73.96422
_cell_angle_beta   106.03578
_cell_angle_gamma  148.30004
_cell_volume       219.30416
_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 0.00000 0.50000 1.00000
  La2 La 0.83930 0.16070 0.83940 1.00000
  La3 La 0.16070 0.83930 0.16060 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.36095 0.63905 0.36143 1.00000
  Pb2 Pb 0.63905 0.36095 0.63857 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
Get direct link