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TlGaPb

Alexandria ALEX

Alex-ID: agm005602138 · Space group: P-3m1 (#164)

Basic Information

Formula
TlGaPb
Alex-ID
agm005602138
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
165.63
ų
Cell a
3.5132
Å
Cell b
3.5132
Å
Cell c
19.6006
Å
α angle
122.07
°
β angle
122.07
°
γ angle
60.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlGaPb
Tl
2.00 · 33.3%
Ga
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
0.0389
eV/atom
Corrected total energy
-17.9745
eV
Raw total energy
-17.9745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
1.6812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1411_spg12

Decomposition

Ga TlPb

Computed at

2023-06-17 10:52:52.863477

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: agm005602138).

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 agm005602138
data_agm005602138
_cell_length_a     3.51324
_cell_length_b     3.51324
_cell_length_c     19.60062
_cell_angle_alpha  122.07316
_cell_angle_beta   122.07317
_cell_angle_gamma  60.10470
_cell_volume       165.63196
_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 0.48038 0.48038 0.40526 1.00000
  Tl2 Tl 0.51962 0.51962 0.59474 1.00000
  Ga1 Ga 0.79020 0.79020 0.06155 1.00000
  Ga2 Ga 0.20980 0.20980 0.93845 1.00000
  Pb1 Pb 0.43154 0.43154 0.21509 1.00000
  Pb2 Pb 0.56846 0.56846 0.78491 1.00000
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