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TlCd2Pb9

Alexandria ALEX

Alex-ID: agm005853508 · Space group: P4/mmm (#123)

Basic Information

Formula
TlCd2Pb9
Alex-ID
agm005853508
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
366.55
ų
Cell a
5.9096
Å
Cell b
5.9096
Å
Cell c
10.4958
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCd2Pb9
Tl
1.00 · 8.3%
Cd
2.00 · 16.7%
Pb
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0818
eV/atom
Formation energy
0.0759
eV/atom
Corrected total energy
-36.6777
eV
Raw total energy
-36.6777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_113_spg123

Decomposition

TlPb5 Pb Cd

Computed at

2023-07-24 06:21:11.147968

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: agm005853508).

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 agm005853508
data_agm005853508
_cell_length_a     5.90960
_cell_length_b     5.90960
_cell_length_c     10.49585
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99998
_cell_volume       366.54996
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.33992 1.00000
  Cd2 Cd 0.00000 0.00000 0.66008 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.33487 1.00000
  Pb3 Pb 0.50000 0.50000 0.66513 1.00000
  Pb4 Pb 0.50000 0.00000 0.17296 1.00000
  Pb5 Pb 0.50000 0.00000 0.50000 1.00000
  Pb6 Pb 0.50000 0.00000 0.82704 1.00000
  Pb7 Pb 0.00000 0.50000 0.17296 1.00000
  Pb8 Pb 0.00000 0.50000 0.50000 1.00000
  Pb9 Pb 0.00000 0.50000 0.82704 1.00000
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