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HEAS Data Platform · Materials Science Database

TlNi4Pb

Alexandria ALEX

Alex-ID: agm005462856 · Space group: F-43m (#216)

Basic Information

Formula
TlNi4Pb
Alex-ID
agm005462856
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
92.03
ų
Cell a
5.0677
Å
Cell b
5.0677
Å
Cell c
5.0677
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlNi4Pb
Tl
1.00 · 16.7%
Ni
4.00 · 66.7%
Pb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2373
eV/atom
Formation energy
0.2309
eV/atom
Corrected total energy
-27.8248
eV
Raw total energy
-27.8248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6557
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ni TlPb

Computed at

2023-03-21 15:49:53.746566

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: agm005462856).

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 agm005462856
data_agm005462856
_cell_length_a     5.06775
_cell_length_b     5.06775
_cell_length_c     5.06775
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       92.03005
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.87562 0.37479 0.37479 1.00000
  Ni2 Ni 0.37479 0.37479 0.87562 1.00000
  Ni3 Ni 0.37479 0.87562 0.37479 1.00000
  Ni4 Ni 0.37479 0.37479 0.37479 1.00000
  Pb1 Pb 0.75000 0.75000 0.75000 1.00000
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