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TlSb(PbAu2)2

Alexandria ALEX

Alex-ID: agm004850992 · Space group: I4/mmm (#139)

Basic Information

Formula
TlSb(PbAu2)2
Alex-ID
agm004850992
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
205.68
ų
Cell a
5.9386
Å
Cell b
5.9386
Å
Cell c
7.1863
Å
α angle
114.40
°
β angle
114.39
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSb(PbAu2)2
Tl
1.00 · 12.5%
Sb
1.00 · 12.5%
Pb
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-0.0207
eV/atom
Corrected total energy
-27.1808
eV
Raw total energy
-27.1808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
2.7375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_35_spg8

Decomposition

TlSbAu PbAu2 PbAu

Computed at

2023-02-08 00:17:18.468873

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: agm004850992).

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 agm004850992
data_agm004850992
_cell_length_a     5.93862
_cell_length_b     5.93860
_cell_length_c     7.18633
_cell_angle_alpha  114.39921
_cell_angle_beta   114.39451
_cell_angle_gamma  90.02377
_cell_volume       205.68277
_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 0.93739 0.93739 1.00000 1.00000
  Sb1 Sb 0.43665 0.43665 0.00000 1.00000
  Pb1 Pb 0.18745 0.68744 0.50000 1.00000
  Pb2 Pb 0.68744 0.18745 0.50000 1.00000
  Au1 Au 0.93617 0.43739 1.00000 1.00000
  Au2 Au 0.43739 0.93617 1.00000 1.00000
  Au3 Au 0.19257 0.19256 0.51031 1.00000
  Au4 Au 0.68226 0.68227 0.48969 1.00000
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