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TlAgPbAu

Alexandria ALEX

Alex-ID: agm005189843 · Space group: R3m (#160)

Basic Information

Formula
TlAgPbAu
Alex-ID
agm005189843
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
103.47
ų
Cell a
4.6963
Å
Cell b
4.6963
Å
Cell c
6.0262
Å
α angle
90.21
°
β angle
113.56
°
γ angle
118.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAgPbAu
Tl
1.00 · 25.0%
Ag
1.00 · 25.0%
Pb
1.00 · 25.0%
Au
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
0.0405
eV/atom
Corrected total energy
-12.0412
eV
Raw total energy
-12.0412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_151_spg8

Decomposition

Tl2Au Pb2Au Ag

Computed at

2022-07-10 08:38:30.425513

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: agm005189843).

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 agm005189843
data_agm005189843
_cell_length_a     4.69629
_cell_length_b     4.69629
_cell_length_c     6.02618
_cell_angle_alpha  90.21235
_cell_angle_beta   113.55856
_cell_angle_gamma  118.84069
_cell_volume       103.47431
_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 0.38055 0.06041 0.44097 1.00000
  Ag1 Ag 0.55567 0.64428 0.19995 1.00000
  Pb1 Pb 0.97073 0.84488 0.81561 1.00000
  Au1 Au 0.78517 0.25484 0.04001 1.00000
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