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Tb12Pd5Pb

Alexandria ALEX

Alex-ID: agm062777064 · Space group: Immm (#71)

Basic Information

Formula
Tb12Pd5Pb
Alex-ID
agm062777064
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
482.77
ų
Cell a
8.5698
Å
Cell b
8.5698
Å
Cell c
8.5698
Å
α angle
112.29
°
β angle
110.54
°
γ angle
105.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Pd5Pb
Tb
12.00 · 66.7%
Pd
5.00 · 27.8%
Pb
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-0.5768
eV/atom
Corrected total energy
-95.6430
eV
Raw total energy
-95.6430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
17.2483
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C12_7_spg71

Decomposition

Tb3Pd Tb5Pb3 TbPd

Computed at

2024-11-08 15:20:32.188188

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: agm062777064).

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 agm062777064
data_agm062777064
_cell_length_a     8.56977
_cell_length_b     8.56977
_cell_length_c     8.56977
_cell_angle_alpha  112.29322
_cell_angle_beta   110.53536
_cell_angle_gamma  105.65641
_cell_volume       482.77186
_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
  Tb1 Tb 0.32006 0.28723 0.60729 1.00000
  Tb2 Tb 0.67994 0.71277 0.39271 1.00000
  Tb3 Tb 0.67994 0.28723 0.96717 1.00000
  Tb4 Tb 0.32006 0.71277 0.03283 1.00000
  Tb5 Tb 0.82435 0.62541 0.80106 1.00000
  Tb6 Tb 0.17565 0.37459 0.19894 1.00000
  Tb7 Tb 0.82435 0.02328 0.19894 1.00000
  Tb8 Tb 0.17565 0.97672 0.80106 1.00000
  Tb9 Tb 0.53216 0.22296 0.30920 1.00000
  Tb10 Tb 0.46784 0.77704 0.69080 1.00000
  Tb11 Tb 0.91376 0.22296 0.69080 1.00000
  Tb12 Tb 0.08624 0.77704 0.30920 1.00000
  Pd1 Pd 0.14900 0.00000 0.14900 1.00000
  Pd2 Pd 0.85100 0.00000 0.85100 1.00000
  Pd3 Pd 0.36733 0.36733 0.00000 1.00000
  Pd4 Pd 0.63267 0.63267 0.00000 1.00000
  Pd5 Pd 0.50000 0.00000 0.50000 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
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