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La2TbPb

Alexandria ALEX

Alex-ID: agm005651538 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
La2TbPb
Alex-ID
agm005651538
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
280.92
ų
Cell a
3.5123
Å
Cell b
5.8474
Å
Cell c
13.7907
Å
α angle
90.00
°
β angle
97.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TbPb
La
4.00 · 50.0%
Tb
2.00 · 25.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3578
eV/atom
Formation energy
-0.0237
eV/atom
Corrected total energy
-36.5804
eV
Raw total energy
-36.5804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
10.3761
Total magnetisation
0.5819
μB

Additional Information

Prototype ID

ABC2_1203_spg63

Decomposition

La4TbPb3 La3Pb Tb

Computed at

2023-07-12 04:43:16.828945

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: agm005651538).

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 agm005651538
data_agm005651538
_cell_length_a     3.51230
_cell_length_b     5.84737
_cell_length_c     13.79073
_cell_angle_alpha  89.99999
_cell_angle_beta   97.31588
_cell_angle_gamma  89.99988
_cell_volume       280.92423
_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 0.81590 0.75000 0.63180 1.00000
  La2 La 0.09073 0.75000 0.18146 1.00000
  La3 La 0.18410 0.25000 0.36820 1.00000
  La4 La 0.90927 0.25000 0.81854 1.00000
  Tb1 Tb 0.97147 0.75000 0.94295 1.00000
  Tb2 Tb 0.02853 0.25000 0.05705 1.00000
  Pb1 Pb 0.69595 0.75000 0.39190 1.00000
  Pb2 Pb 0.30405 0.25000 0.60810 1.00000
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