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Tl4ZnPb8

Alexandria ALEX

Alex-ID: agm097879947 · Space group: Cm (#8)

Basic Information

Formula
Tl4ZnPb8
Alex-ID
agm097879947
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
402.52
ų
Cell a
6.0630
Å
Cell b
9.3817
Å
Cell c
7.7849
Å
α angle
114.48
°
β angle
89.96
°
γ angle
92.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4ZnPb8
Tl
4.00 · 30.8%
Zn
1.00 · 7.7%
Pb
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
0.0584
eV/atom
Corrected total energy
-39.6506
eV
Raw total energy
-39.6506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0349
eV
DOS at Fermi level
5.7669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1732_spg8

Decomposition

Tl2Pb7 Zn TlPb

Computed at

2025-06-20 02:40:28

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: agm097879947).

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 agm097879947
data_agm097879947
_cell_length_a     6.06302
_cell_length_b     9.38174
_cell_length_c     7.78489
_cell_angle_alpha  114.47530
_cell_angle_beta   89.95627
_cell_angle_gamma  92.63707
_cell_volume       402.51741
_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
  Tl1 Tl 0.98359 0.10289 0.05135 1.00000
  Tl2 Tl 0.91294 0.09210 0.54619 1.00000
  Tl3 Tl 0.07223 0.42142 0.96209 1.00000
  Tl4 Tl 0.07162 0.42118 0.45791 1.00000
  Zn1 Zn 0.58165 0.92583 0.96437 1.00000
  Pb1 Pb 0.41193 0.09973 0.33574 1.00000
  Pb2 Pb 0.41235 0.09869 0.76476 1.00000
  Pb3 Pb 0.24214 0.75331 0.37654 1.00000
  Pb4 Pb 0.18269 0.73411 0.86514 1.00000
  Pb5 Pb 0.56650 0.40989 0.20463 1.00000
  Pb6 Pb 0.58065 0.44837 0.72410 1.00000
  Pb7 Pb 0.74183 0.74599 0.15769 1.00000
  Pb8 Pb 0.73987 0.74648 0.58948 1.00000
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