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TlCuPb2

Alexandria ALEX

Alex-ID: agm002823933 · Space group: I-42d (#122)

Basic Information

Formula
TlCuPb2
Alex-ID
agm002823933
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
247.59
ų
Cell a
5.2580
Å
Cell b
5.2580
Å
Cell c
9.6967
Å
α angle
74.27
°
β angle
74.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCuPb2
Pb
4.00 · 50.0%
Tl
2.00 · 25.0%
Cu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3648
eV/atom
Formation energy
0.3522
eV/atom
Corrected total energy
-25.0685
eV
Raw total energy
-25.0685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2301
eV
DOS at Fermi level
0.9855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Tl2Pb7 Cu TlPb

Computed at

2016-12-28 16:11:59

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: agm002823933).

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 agm002823933
data_agm002823933
_cell_length_a     5.25798
_cell_length_b     5.25798
_cell_length_c     9.69670
_cell_angle_alpha  74.26896
_cell_angle_beta   74.26896
_cell_angle_gamma  90.00000
_cell_volume       247.58930
_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 0.55177 0.12500 0.25000 1.00000
  Pb2 Pb 0.19823 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.44823 0.75000 1.00000
  Pb4 Pb 0.87500 0.80177 0.75000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
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