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Tb2Pb

Alexandria ALEX

Alex-ID: agm005541595 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Pb
Alex-ID
agm005541595
Elements
2
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
180.47
ų
Cell a
4.6061
Å
Cell b
4.6061
Å
Cell c
9.1083
Å
α angle
104.65
°
β angle
104.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pb
Tb
4.00 · 66.7%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0595
eV/atom
Formation energy
-0.4255
eV/atom
Corrected total energy
-28.4989
eV
Raw total energy
-28.4989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.7089
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB2_150_spg139

Decomposition

Tb5Pb3 Tb

Computed at

2023-05-28 14:27:57.735443

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: agm005541595).

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 agm005541595
data_agm005541595
_cell_length_a     4.60612
_cell_length_b     4.60612
_cell_length_c     9.10829
_cell_angle_alpha  104.64637
_cell_angle_beta   104.64642
_cell_angle_gamma  90.00000
_cell_volume       180.46688
_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 0.67560 0.67560 0.35120 1.00000
  Tb2 Tb 0.32440 0.32440 0.64880 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Tb4 Tb 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.13899 0.13899 0.27797 1.00000
  Pb2 Pb 0.86101 0.86101 0.72203 1.00000
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