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Tb6Fe2Pb

Alexandria ALEX

Alex-ID: agm005707404 · Space group: Immm (#71)

Basic Information

Formula
Tb6Fe2Pb
Alex-ID
agm005707404
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
472.57
ų
Cell a
8.5024
Å
Cell b
8.5024
Å
Cell c
8.5024
Å
α angle
107.30
°
β angle
111.32
°
γ angle
109.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Fe2Pb
Tb
12.00 · 66.7%
Fe
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-0.1627
eV/atom
Corrected total energy
-99.7842
eV
Raw total energy
-99.7842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
16.9158
Total magnetisation
2.8268
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

TbFe2 Tb5Pb3 Tb

Computed at

2023-07-07 01:41:59.363457

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: agm005707404).

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 agm005707404
data_agm005707404
_cell_length_a     8.50244
_cell_length_b     8.50244
_cell_length_c     8.50244
_cell_angle_alpha  107.29860
_cell_angle_beta   111.32461
_cell_angle_gamma  109.81577
_cell_volume       472.56713
_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 0.52327 0.81225 0.71102 1.00000
  Tb2 Tb 0.47673 0.18775 0.28898 1.00000
  Tb3 Tb 0.10123 0.81225 0.28898 1.00000
  Tb4 Tb 0.89877 0.18775 0.71102 1.00000
  Tb5 Tb 0.78164 0.01052 0.22888 1.00000
  Tb6 Tb 0.21836 0.98948 0.77112 1.00000
  Tb7 Tb 0.21836 0.44724 0.22888 1.00000
  Tb8 Tb 0.78164 0.55276 0.77112 1.00000
  Tb9 Tb 0.69987 0.31217 0.01204 1.00000
  Tb10 Tb 0.30013 0.68783 0.98796 1.00000
  Tb11 Tb 0.30013 0.31217 0.61231 1.00000
  Tb12 Tb 0.69987 0.68783 0.38769 1.00000
  Fe1 Fe 0.50000 0.10719 0.60719 1.00000
  Fe2 Fe 0.50000 0.89281 0.39281 1.00000
  Fe3 Fe 0.61096 0.61096 0.00000 1.00000
  Fe4 Fe 0.38904 0.38904 1.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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