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HEAS Data Platform · Materials Science Database

Ba3Tl7Pb4

Alexandria ALEX

Alex-ID: agm005704172 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Tl7Pb4
Alex-ID
agm005704172
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
487.43
ų
Cell a
5.1017
Å
Cell b
10.1842
Å
Cell c
10.2649
Å
α angle
74.20
°
β angle
75.61
°
γ angle
75.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Tl7Pb4
Ba
3.00 · 21.4%
Tl
7.00 · 50.0%
Pb
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.2876
eV/atom
Corrected total energy
-41.1921
eV
Raw total energy
-41.1921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Ba4Tl6Pb7 Ba3Tl11 Tl

Computed at

2023-06-29 17:12:19.467905

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: agm005704172).

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 agm005704172
data_agm005704172
_cell_length_a     5.10169
_cell_length_b     10.18415
_cell_length_c     10.26491
_cell_angle_alpha  74.20067
_cell_angle_beta   75.61116
_cell_angle_gamma  75.49457
_cell_volume       487.42522
_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
  Ba1 Ba 0.30143 0.20180 0.19534 1.00000
  Ba2 Ba 0.69857 0.79820 0.80466 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.35083 0.77588 0.52245 1.00000
  Tl2 Tl 0.50582 0.17450 0.81386 1.00000
  Tl3 Tl 0.84278 0.36642 0.94802 1.00000
  Tl4 Tl 0.64917 0.22412 0.47755 1.00000
  Tl5 Tl 0.15722 0.63358 0.05198 1.00000
  Tl6 Tl 0.00000 0.00000 0.00000 1.00000
  Tl7 Tl 0.49418 0.82549 0.18614 1.00000
  Pb1 Pb 0.63828 0.49662 0.22681 1.00000
  Pb2 Pb 0.36172 0.50338 0.77319 1.00000
  Pb3 Pb 0.84684 0.93622 0.37009 1.00000
  Pb4 Pb 0.15316 0.06378 0.62991 1.00000
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