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Ba3Tl2Pb9

Alexandria ALEX

Alex-ID: agm005606397 · Space group: Immm (#71)

Basic Information

Formula
Ba3Tl2Pb9
Alex-ID
agm005606397
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
496.25
ų
Cell a
5.5145
Å
Cell b
9.9807
Å
Cell c
9.9807
Å
α angle
74.40
°
β angle
73.96
°
γ angle
73.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Tl2Pb9
Ba
3.00 · 21.4%
Tl
2.00 · 14.3%
Pb
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.3044
eV/atom
Corrected total energy
-48.1376
eV
Raw total energy
-48.1376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
5.4574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_15_spg71

Decomposition

BaPb3 Tl

Computed at

2023-06-13 22:24:45.278773

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: agm005606397).

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 agm005606397
data_agm005606397
_cell_length_a     5.51445
_cell_length_b     9.98069
_cell_length_c     9.98069
_cell_angle_alpha  74.40237
_cell_angle_beta   73.96312
_cell_angle_gamma  73.96311
_cell_volume       496.24632
_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
  Ba2 Ba 0.70167 0.29833 0.29833 1.00000
  Ba3 Ba 0.29833 0.70167 0.70167 1.00000
  Tl1 Tl 0.50000 0.33371 0.66629 1.00000
  Tl2 Tl 0.50000 0.66629 0.33371 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.64397 0.99103 0.72102 1.00000
  Pb3 Pb 0.35603 0.00897 0.27898 1.00000
  Pb4 Pb 0.64397 0.72102 0.99103 1.00000
  Pb5 Pb 0.35603 0.27898 0.00897 1.00000
  Pb6 Pb 0.84969 0.87204 0.42858 1.00000
  Pb7 Pb 0.15031 0.12796 0.57142 1.00000
  Pb8 Pb 0.84969 0.42858 0.87204 1.00000
  Pb9 Pb 0.15031 0.57142 0.12796 1.00000
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