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Tl3InPb4

Alexandria ALEX

Alex-ID: agm005997774 · Space group: Pmna (#53)

Alexandria Database API

Basic Information

Formula
Tl3InPb4
Alex-ID
agm005997774
Elements
3
Sites
16
Space group
Pmna (#53)
Crystal system
orthorhombic
Volume
491.61
ų
Cell a
7.1811
Å
Cell b
7.2551
Å
Cell c
9.4360
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3InPb4
Pb
8.00 · 50.0%
Tl
6.00 · 37.5%
In
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
0.0083
eV/atom
Corrected total energy
-49.2709
eV
Raw total energy
-49.2709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
6.7919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_360_spg31

Decomposition

Tl2Pb7 In TlPb

Computed at

2023-09-27 05:12:34.515045

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: agm005997774).

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 agm005997774
data_agm005997774
_cell_length_a     7.18109
_cell_length_b     7.25515
_cell_length_c     9.43596
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       491.61204
_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 0.00000 0.31444 0.00034 1.00000
  Pb2 Pb 0.00000 0.31444 0.49970 1.00000
  Pb3 Pb 0.25020 0.06431 0.25457 1.00000
  Pb4 Pb 0.24980 0.56431 0.74543 1.00000
  Pb5 Pb 0.50000 0.81444 0.50030 1.00000
  Pb6 Pb 0.50000 0.81444 0.99966 1.00000
  Pb7 Pb 0.75020 0.56431 0.74543 1.00000
  Pb8 Pb 0.74980 0.06431 0.25457 1.00000
  Tl1 Tl 0.00000 0.81438 0.00014 1.00000
  Tl2 Tl 0.24972 0.06451 0.74622 1.00000
  Tl3 Tl 0.25028 0.56451 0.25378 1.00000
  Tl4 Tl 0.50000 0.31438 0.99986 1.00000
  Tl5 Tl 0.74972 0.56451 0.25378 1.00000
  Tl6 Tl 0.75028 0.06451 0.74622 1.00000
  In1 In 0.00000 0.81435 0.49988 1.00000
  In2 In 0.50000 0.31435 0.50012 1.00000
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