Navigation

HEAS Data Platform · Materials Science Database

Tl(AsPb)2

Alexandria ALEX

Alex-ID: agm005969002 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Tl(AsPb)2
Alex-ID
agm005969002
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
184.33
ų
Cell a
4.3317
Å
Cell b
5.8920
Å
Cell c
8.0952
Å
α angle
111.34
°
β angle
105.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(AsPb)2
Tl
1.00 · 20.0%
As
2.00 · 40.0%
Pb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1104
eV/atom
Formation energy
0.0718
eV/atom
Corrected total energy
-18.7228
eV
Raw total energy
-18.7228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_19_spg71

Decomposition

TlAs As2Pb3 Tl

Computed at

2023-08-03 09:54:50.109893

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: agm005969002).

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 agm005969002
data_agm005969002
_cell_length_a     4.33174
_cell_length_b     5.89197
_cell_length_c     8.09515
_cell_angle_alpha  111.34113
_cell_angle_beta   105.51864
_cell_angle_gamma  90.00000
_cell_volume       184.33136
_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
  As1 As 0.65914 0.15914 0.31829 1.00000
  As2 As 0.34086 0.84086 0.68171 1.00000
  Pb1 Pb 0.29090 0.29090 0.58181 1.00000
  Pb2 Pb 0.70910 0.70910 0.41819 1.00000
Get direct link