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Ba4Tl2Pb

Alexandria ALEX

Alex-ID: agm006016965 · Space group: R-3m (#166)

Basic Information

Formula
Ba4Tl2Pb
Alex-ID
agm006016965
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
313.12
ų
Cell a
6.0691
Å
Cell b
6.0691
Å
Cell c
10.4225
Å
α angle
73.07
°
β angle
73.07
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Tl2Pb
Pb
1.00 · 14.3%
Tl
2.00 · 28.6%
Ba
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1217
eV/atom
Formation energy
-0.3428
eV/atom
Corrected total energy
-18.5314
eV
Raw total energy
-18.5314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
7.2508
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C4_1633_spg166

Decomposition

Ba2Pb BaTl

Computed at

2023-08-31 21:17:38

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: agm006016965).

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 agm006016965
data_agm006016965
_cell_length_a     6.06913
_cell_length_b     6.06913
_cell_length_c     10.42245
_cell_angle_alpha  73.07275
_cell_angle_beta   73.07275
_cell_angle_gamma  60.00004
_cell_volume       313.11825
_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 0.00000 0.00000 1.00000
  Tl1 Tl 0.74857 0.74857 0.75429 1.00000
  Tl2 Tl 0.25143 0.25143 0.24571 1.00000
  Ba1 Ba 0.87598 0.87598 0.37205 1.00000
  Ba2 Ba 0.12402 0.12402 0.62795 1.00000
  Ba3 Ba 0.62378 0.62378 0.12866 1.00000
  Ba4 Ba 0.37622 0.37622 0.87134 1.00000
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