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Tl2ZnPb2

Alexandria ALEX

Alex-ID: agm002951843 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl2ZnPb2
Alex-ID
agm002951843
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
157.00
ų
Cell a
4.3081
Å
Cell b
4.3081
Å
Cell c
8.9910
Å
α angle
76.14
°
β angle
76.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2ZnPb2
Pb
2.00 · 40.0%
Tl
2.00 · 40.0%
Zn
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2901
eV/atom
Formation energy
0.2747
eV/atom
Corrected total energy
-12.0539
eV
Raw total energy
-12.0539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
2.2474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Zn TlPb

Computed at

2017-06-26 16:03:32

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: agm002951843).

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 agm002951843
data_agm002951843
_cell_length_a     4.30805
_cell_length_b     4.30805
_cell_length_c     8.99102
_cell_angle_alpha  76.13852
_cell_angle_beta   76.13852
_cell_angle_gamma  90.00000
_cell_volume       156.99787
_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
  Pb1 Pb 0.40665 0.40665 0.18671 1.00000
  Pb2 Pb 0.59335 0.59335 0.81329 1.00000
  Tl1 Tl 0.75000 0.25000 0.50000 1.00000
  Tl2 Tl 0.25000 0.75000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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