Navigation

HEAS Data Platform · Materials Science Database

La4Sm2Pb3O2

Alexandria ALEX

Alex-ID: agm004489671 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La4Sm2Pb3O2
Alex-ID
agm004489671
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
318.35
ų
Cell a
4.8964
Å
Cell b
4.8964
Å
Cell c
13.7227
Å
α angle
100.28
°
β angle
100.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Sm2Pb3O2
La
4.00 · 36.4%
Sm
2.00 · 18.2%
Pb
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
-1.5086
eV/atom
Corrected total energy
-66.7930
eV
Raw total energy
-65.3885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0813
eV
DOS at Fermi level
5.1941
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

La5Pb3O Sm5Pb3 Sm2O3 Sm

Computed at

2022-06-18 05:33:50.076499

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: agm004489671).

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 agm004489671
data_agm004489671
_cell_length_a     4.89639
_cell_length_b     4.89639
_cell_length_c     13.72271
_cell_angle_alpha  100.27684
_cell_angle_beta   100.27684
_cell_angle_gamma  90.00000
_cell_volume       318.35315
_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 0.41535 0.91535 0.83070 1.00000
  La2 La 0.91535 0.41535 0.83070 1.00000
  La3 La 0.08465 0.58465 0.16930 1.00000
  La4 La 0.58465 0.08465 0.16930 1.00000
  Sm1 Sm 0.30431 0.30431 0.60862 1.00000
  Sm2 Sm 0.69569 0.69569 0.39138 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.18115 0.18115 0.36230 1.00000
  Pb3 Pb 0.81885 0.81885 0.63770 1.00000
  O1 O 0.39369 0.39369 0.78737 1.00000
  O2 O 0.60631 0.60631 0.21263 1.00000
Get direct link