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HEAS Data Platform · Materials Science Database

Tb3(NiPb2)2

Alexandria ALEX

Alex-ID: agm005674035 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(NiPb2)2
Alex-ID
agm005674035
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.09
ų
Cell a
4.4749
Å
Cell b
6.2160
Å
Cell c
9.6071
Å
α angle
63.40
°
β angle
76.53
°
γ angle
68.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(NiPb2)2
Tb
3.00 · 33.3%
Ni
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.3812
eV/atom
Corrected total energy
-43.7289
eV
Raw total energy
-43.7289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1900
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_512_spg12

Decomposition

TbNiPb TbPb2

Computed at

2023-06-27 19:26:21.580206

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: agm005674035).

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 agm005674035
data_agm005674035
_cell_length_a     4.47488
_cell_length_b     6.21598
_cell_length_c     9.60705
_cell_angle_alpha  63.39542
_cell_angle_beta   76.53239
_cell_angle_gamma  68.90288
_cell_volume       222.09269
_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 0.36705 0.58111 0.68478 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.63295 0.41889 0.31522 1.00000
  Ni1 Ni 0.28780 0.01206 0.41233 1.00000
  Ni2 Ni 0.71220 0.98794 0.58767 1.00000
  Pb1 Pb 0.30112 0.30304 0.09473 1.00000
  Pb2 Pb 0.69888 0.69696 0.90527 1.00000
  Pb3 Pb 0.08097 0.21232 0.62574 1.00000
  Pb4 Pb 0.91903 0.78768 0.37426 1.00000
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