Navigation

HEAS Data Platform · Materials Science Database

La3(TbPb2)2

Alexandria ALEX

Alex-ID: agm005691323 · Space group: C2/m (#12)

Basic Information

Formula
La3(TbPb2)2
Alex-ID
agm005691323
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.76
ų
Cell a
5.1816
Å
Cell b
7.1143
Å
Cell c
8.7410
Å
α angle
103.97
°
β angle
107.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(TbPb2)2
La
3.00 · 33.3%
Tb
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1073
eV/atom
Formation energy
-0.5202
eV/atom
Corrected total energy
-43.5619
eV
Raw total energy
-43.5619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_899_spg2

Decomposition

La2Tb3Pb4 La5Pb4

Computed at

2023-06-27 08:04:28.904146

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: agm005691323).

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 agm005691323
data_agm005691323
_cell_length_a     5.18164
_cell_length_b     7.11434
_cell_length_c     8.74098
_cell_angle_alpha  103.96788
_cell_angle_beta   107.24143
_cell_angle_gamma  90.00007
_cell_volume       297.75637
_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 0.12292 0.57512 0.24584 1.00000
  La2 La 0.87708 0.42488 0.75416 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.66378 0.07313 0.32756 1.00000
  Tb2 Tb 0.33622 0.92687 0.67244 1.00000
  Pb1 Pb 0.49535 0.71373 0.99070 1.00000
  Pb2 Pb 0.24049 0.26340 0.48098 1.00000
  Pb3 Pb 0.50465 0.28627 0.00930 1.00000
  Pb4 Pb 0.75951 0.73660 0.51902 1.00000
Get direct link