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Ba7(TlPb)2

Alexandria ALEX

Alex-ID: agm003324912 · Space group: Cmmm (#65)

Basic Information

Formula
Ba7(TlPb)2
Alex-ID
agm003324912
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
532.67
ų
Cell a
7.9451
Å
Cell b
9.0541
Å
Cell c
7.9451
Å
α angle
90.00
°
β angle
111.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba7(TlPb)2
Ba
7.00 · 63.6%
Tl
2.00 · 18.2%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2047
eV/atom
Formation energy
-0.2486
eV/atom
Corrected total energy
-28.3428
eV
Raw total energy
-28.3428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
10.8484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_243_spg65

Decomposition

Ba2Tl Ba2Pb BaTl

Computed at

2022-01-24 03:30:45.830080

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: agm003324912).

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 agm003324912
data_agm003324912
_cell_length_a     7.94511
_cell_length_b     9.05409
_cell_length_c     7.94511
_cell_angle_alpha  89.99984
_cell_angle_beta   111.25301
_cell_angle_gamma  90.00016
_cell_volume       532.66645
_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 0.99978 0.28969 0.50034 1.00000
  Ba2 Ba 0.50034 0.71031 0.99978 1.00000
  Ba3 Ba 0.00022 0.71031 0.49966 1.00000
  Ba4 Ba 0.49966 0.28969 0.00022 1.00000
  Ba5 Ba 0.00000 0.00000 0.00000 1.00000
  Ba6 Ba 0.50023 0.74741 0.49977 1.00000
  Ba7 Ba 0.49977 0.25259 0.50023 1.00000
  Tl1 Tl 0.71582 0.99998 0.28418 1.00000
  Tl2 Tl 0.28418 0.00002 0.71582 1.00000
  Pb1 Pb 0.82496 0.50000 0.82496 1.00000
  Pb2 Pb 0.17504 0.50000 0.17504 1.00000
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