Navigation

HEAS Data Platform · Materials Science Database

BaTlPb11

Alexandria ALEX

Alex-ID: agm005703987 · Space group: C2/m (#12)

Basic Information

Formula
BaTlPb11
Alex-ID
agm005703987
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
439.65
ų
Cell a
6.6075
Å
Cell b
8.8971
Å
Cell c
8.7174
Å
α angle
81.83
°
β angle
67.73
°
γ angle
67.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTlPb11
Ba
1.00 · 7.7%
Tl
1.00 · 7.7%
Pb
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.0834
eV/atom
Corrected total energy
-46.1643
eV
Raw total energy
-46.1643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8722
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

TlPb5 BaPb3 Pb

Computed at

2023-06-29 14:28:19.078744

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: agm005703987).

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 agm005703987
data_agm005703987
_cell_length_a     6.60747
_cell_length_b     8.89710
_cell_length_c     8.71744
_cell_angle_alpha  81.83136
_cell_angle_beta   67.72947
_cell_angle_gamma  67.98067
_cell_volume       439.65443
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.28744 0.21610 0.21550 1.00000
  Pb2 Pb 0.71256 0.78390 0.78450 1.00000
  Pb3 Pb 0.49706 0.78390 0.21550 1.00000
  Pb4 Pb 0.50294 0.21610 0.78450 1.00000
  Pb5 Pb 0.35668 0.64624 0.64522 1.00000
  Pb6 Pb 0.64332 0.35376 0.35478 1.00000
  Pb7 Pb 0.99810 0.35376 0.64522 1.00000
  Pb8 Pb 0.00190 0.64624 0.35478 1.00000
  Pb9 Pb 0.00000 0.50000 0.00000 1.00000
  Pb10 Pb 0.50000 0.00000 0.50000 1.00000
  Pb11 Pb 0.00000 0.00000 0.50000 1.00000
Get direct link