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LaTb2Pb3

Alexandria ALEX

Alex-ID: agm012559953 · Space group: Imma (#74)

Basic Information

Formula
LaTb2Pb3
Alex-ID
agm012559953
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
353.75
ų
Cell a
5.0633
Å
Cell b
9.0600
Å
Cell c
9.2931
Å
α angle
119.14
°
β angle
105.82
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2Pb3
La
2.00 · 16.7%
Tb
4.00 · 33.3%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0869
eV/atom
Formation energy
-0.4865
eV/atom
Corrected total energy
-56.4721
eV
Raw total energy
-56.4721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.2363
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_898_spg74

Decomposition

La2Pb5 La2Tb3Pb4 Tb5Pb4

Computed at

2025-04-14 02:54:37

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: agm012559953).

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 agm012559953
data_agm012559953
_cell_length_a     5.06333
_cell_length_b     9.05996
_cell_length_c     9.29309
_cell_angle_alpha  119.13774
_cell_angle_beta   105.81833
_cell_angle_gamma  90.00639
_cell_volume       353.75352
_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 0.33474 0.58419 0.16840 1.00000
  La2 La 0.66526 0.41581 0.83160 1.00000
  Tb1 Tb 0.66614 0.91625 0.83244 1.00000
  Tb2 Tb 0.99797 0.24822 0.49651 1.00000
  Tb3 Tb 0.33386 0.08375 0.16756 1.00000
  Tb4 Tb 0.00203 0.75178 0.50349 1.00000
  Pb1 Pb 0.16350 0.15674 0.82788 1.00000
  Pb2 Pb 0.83654 0.32892 0.17221 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
  Pb4 Pb 0.83650 0.84326 0.17212 1.00000
  Pb5 Pb 0.50000 0.00000 0.50000 1.00000
  Pb6 Pb 0.16346 0.67108 0.82779 1.00000
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