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TlAgPb

Alexandria ALEX

Alex-ID: agm003032001 · Space group: Cm (#8)

Basic Information

Formula
TlAgPb
Alex-ID
agm003032001
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
160.43
ų
Cell a
3.4174
Å
Cell b
8.3725
Å
Cell c
5.9794
Å
α angle
100.96
°
β angle
73.13
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAgPb
Pb
2.00 · 33.3%
Tl
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
0.0844
eV/atom
Corrected total energy
-17.3454
eV
Raw total energy
-17.3454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1330
eV
DOS at Fermi level
2.3481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_683_spg8

Decomposition

Ag TlPb

Computed at

2015-05-02 01:11:07

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: agm003032001).

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 agm003032001
data_agm003032001
_cell_length_a     3.41740
_cell_length_b     8.37252
_cell_length_c     5.97945
_cell_angle_alpha  100.96211
_cell_angle_beta   73.12670
_cell_angle_gamma  89.87275
_cell_volume       160.43237
_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 0.85364 0.32338 0.93482 1.00000
  Pb2 Pb 0.43895 0.95453 0.75935 1.00000
  Tl1 Tl 0.15682 0.11068 0.33294 1.00000
  Tl2 Tl 0.18794 0.68759 0.25936 1.00000
  Ag1 Ag 0.91965 0.65702 0.79740 1.00000
  Ag2 Ag 0.57325 0.42519 0.49546 1.00000
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