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HEAS Data Platform · Materials Science Database

Ba3Tl4Pb7

Alexandria ALEX

Alex-ID: agm005704161 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Tl4Pb7
Alex-ID
agm005704161
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
492.35
ų
Cell a
5.3210
Å
Cell b
10.1031
Å
Cell c
10.0753
Å
α angle
74.45
°
β angle
74.69
°
γ angle
74.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Tl4Pb7
Ba
3.00 · 21.4%
Tl
4.00 · 28.6%
Pb
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.2953
eV/atom
Corrected total energy
-45.3256
eV
Raw total energy
-45.3256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
6.8776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Ba4Tl6Pb7 BaPb3 Tl

Computed at

2023-06-29 16:57:46.930122

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: agm005704161).

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 agm005704161
data_agm005704161
_cell_length_a     5.32095
_cell_length_b     10.10306
_cell_length_c     10.07529
_cell_angle_alpha  74.44726
_cell_angle_beta   74.68891
_cell_angle_gamma  74.73202
_cell_volume       492.35194
_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 0.30045 0.19304 0.20606 1.00000
  Ba2 Ba 0.69955 0.80696 0.79394 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.65469 0.47136 0.21927 1.00000
  Tl2 Tl 0.34531 0.52864 0.78073 1.00000
  Tl3 Tl 0.84905 0.93578 0.36612 1.00000
  Tl4 Tl 0.15095 0.06422 0.63388 1.00000
  Pb1 Pb 0.35965 0.77513 0.50557 1.00000
  Pb2 Pb 0.49252 0.18879 0.82617 1.00000
  Pb3 Pb 0.85493 0.36620 0.92394 1.00000
  Pb4 Pb 0.64035 0.22487 0.49443 1.00000
  Pb5 Pb 0.14507 0.63380 0.07606 1.00000
  Pb6 Pb 0.00000 0.00000 0.00000 1.00000
  Pb7 Pb 0.50748 0.81121 0.17383 1.00000
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