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HEAS Data Platform · Materials Science Database

Tl3Pb5S12

Alexandria ALEX

Alex-ID: agm001820109 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Tl3Pb5S12
Alex-ID
agm001820109
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,279.32
ų
Cell a
14.3596
Å
Cell b
14.3596
Å
Cell c
14.3596
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Pb5S12
Tl
12.00 · 15.0%
Pb
20.00 · 25.0%
S
48.00 · 60.0%

Energy & Stability

Energy above hull
0.3523
eV/atom
Formation energy
-0.3901
eV/atom
Corrected total energy
-331.8835
eV
Raw total energy
-300.0375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
64.9036
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Tl2S5 Tl2PbS2 PbS

Computed at

2021-07-25 11:59:00.891235

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: agm001820109).

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 agm001820109
data_agm001820109
_cell_length_a     14.35960
_cell_length_b     14.35960
_cell_length_c     14.35960
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2279.31951
_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 0.75000 0.37500 0.12500 1.00000
  Tl2 Tl 0.87500 0.75000 0.12500 1.00000
  Tl3 Tl 0.37500 0.75000 0.62500 1.00000
  Tl4 Tl 0.25000 0.12500 0.37500 1.00000
  Tl5 Tl 0.87500 0.12500 0.25000 1.00000
  Tl6 Tl 0.37500 0.62500 0.25000 1.00000
  Tl7 Tl 0.62500 0.37500 0.75000 1.00000
  Tl8 Tl 0.12500 0.87500 0.75000 1.00000
  Tl9 Tl 0.75000 0.87500 0.62500 1.00000
  Tl10 Tl 0.62500 0.25000 0.37500 1.00000
  Tl11 Tl 0.12500 0.25000 0.87500 1.00000
  Tl12 Tl 0.25000 0.62500 0.87500 1.00000
  Pb1 Pb 0.12500 0.37500 0.25000 1.00000
  Pb2 Pb 0.00000 0.50000 0.00000 1.00000
  Pb3 Pb 0.00000 0.00000 0.00000 1.00000
  Pb4 Pb 0.37500 0.25000 0.12500 1.00000
  Pb5 Pb 0.50000 0.00000 0.50000 1.00000
  Pb6 Pb 0.50000 0.50000 0.00000 1.00000
  Pb7 Pb 0.12500 0.75000 0.37500 1.00000
  Pb8 Pb 0.75000 0.12500 0.87500 1.00000
  Pb9 Pb 0.75000 0.62500 0.37500 1.00000
  Pb10 Pb 0.37500 0.12500 0.75000 1.00000
  Pb11 Pb 0.62500 0.87500 0.25000 1.00000
  Pb12 Pb 0.50000 0.50000 0.50000 1.00000
  Pb13 Pb 0.50000 0.00000 0.00000 1.00000
  Pb14 Pb 0.00000 0.00000 0.50000 1.00000
  Pb15 Pb 0.25000 0.37500 0.62500 1.00000
  Pb16 Pb 0.25000 0.87500 0.12500 1.00000
  Pb17 Pb 0.00000 0.50000 0.50000 1.00000
  Pb18 Pb 0.87500 0.25000 0.62500 1.00000
  Pb19 Pb 0.62500 0.75000 0.87500 1.00000
  Pb20 Pb 0.87500 0.62500 0.75000 1.00000
  S1 S 0.71875 0.12847 0.04035 1.00000
  S2 S 0.32160 0.54035 0.41188 1.00000
  S3 S 0.95965 0.37153 0.28125 1.00000
  S4 S 0.54035 0.21875 0.12847 1.00000
  S5 S 0.59028 0.71875 0.67840 1.00000
  S6 S 0.95965 0.58812 0.17840 1.00000
  S7 S 0.32160 0.78125 0.40972 1.00000
  S8 S 0.08812 0.90972 0.12847 1.00000
  S9 S 0.58812 0.95965 0.67840 1.00000
  S10 S 0.71875 0.59028 0.17840 1.00000
  S11 S 0.78125 0.45965 0.37153 1.00000
  S12 S 0.82160 0.91188 0.04035 1.00000
  S13 S 0.12847 0.71875 0.54035 1.00000
  S14 S 0.37153 0.41188 0.09028 1.00000
  S15 S 0.09028 0.91188 0.37153 1.00000
  S16 S 0.40972 0.12847 0.58812 1.00000
  S17 S 0.09028 0.17840 0.21875 1.00000
  S18 S 0.45965 0.67840 0.08812 1.00000
  S19 S 0.82160 0.90972 0.28125 1.00000
  S20 S 0.12847 0.40972 0.08812 1.00000
  S21 S 0.37153 0.95965 0.78125 1.00000
  S22 S 0.58812 0.62847 0.40972 1.00000
  S23 S 0.91188 0.82160 0.54035 1.00000
  S24 S 0.78125 0.32160 0.90972 1.00000
  S25 S 0.41188 0.37153 0.59028 1.00000
  S26 S 0.08812 0.17840 0.45965 1.00000
  S27 S 0.21875 0.67840 0.09028 1.00000
  S28 S 0.17840 0.09028 0.71875 1.00000
  S29 S 0.62847 0.04035 0.21875 1.00000
  S30 S 0.87153 0.59028 0.91188 1.00000
  S31 S 0.54035 0.32160 0.91188 1.00000
  S32 S 0.59028 0.87153 0.41188 1.00000
  S33 S 0.90972 0.82160 0.78125 1.00000
  S34 S 0.90972 0.08812 0.62847 1.00000
  S35 S 0.87153 0.28125 0.45965 1.00000
  S36 S 0.17840 0.08812 0.95965 1.00000
  S37 S 0.62847 0.58812 0.90972 1.00000
  S38 S 0.41188 0.04035 0.32160 1.00000
  S39 S 0.28125 0.40972 0.82160 1.00000
  S40 S 0.21875 0.54035 0.62847 1.00000
  S41 S 0.91188 0.09028 0.87153 1.00000
  S42 S 0.67840 0.21875 0.59028 1.00000
  S43 S 0.45965 0.78125 0.87153 1.00000
  S44 S 0.04035 0.41188 0.82160 1.00000
  S45 S 0.40972 0.28125 0.32160 1.00000
  S46 S 0.04035 0.62847 0.71875 1.00000
  S47 S 0.67840 0.45965 0.58812 1.00000
  S48 S 0.28125 0.87153 0.95965 1.00000
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