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HEAS Data Platform · Materials Science Database

Tb6NiPb2

Alexandria ALEX

Alex-ID: agm002349232 · Space group: P-62m (#189)

Basic Information

Formula
Tb6NiPb2
Alex-ID
agm002349232
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
251.88
ų
Cell a
3.7075
Å
Cell b
8.8570
Å
Cell c
8.8570
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6NiPb2
Pb
2.00 · 22.2%
Ni
1.00 · 11.1%
Tb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-0.3707
eV/atom
Corrected total energy
-44.3303
eV
Raw total energy
-44.3303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.8754
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Tb12Ni5Pb Tb3Ni Tb5Pb3

Computed at

2019-02-08 19:41:18

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: agm002349232).

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 agm002349232
data_agm002349232
_cell_length_a     3.70754
_cell_length_b     8.85697
_cell_length_c     8.85697
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.87605
_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
  Pb1 Pb 0.00000 0.66667 0.33333 1.00000
  Pb2 Pb 0.00000 0.33333 0.66667 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Tb1 Tb 0.00000 0.76566 0.76566 1.00000
  Tb2 Tb 0.00000 0.23434 0.00000 1.00000
  Tb3 Tb 0.00000 0.00000 0.23434 1.00000
  Tb4 Tb 0.50000 0.00000 0.60417 1.00000
  Tb5 Tb 0.50000 0.60417 0.00000 1.00000
  Tb6 Tb 0.50000 0.39583 0.39583 1.00000
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