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Tl(GaPb2)4

Alexandria ALEX

Alex-ID: agm097990486 · Space group: Pm (#6)

Basic Information

Formula
Tl(GaPb2)4
Alex-ID
agm097990486
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
376.02
ų
Cell a
5.0587
Å
Cell b
9.6821
Å
Cell c
9.4687
Å
α angle
125.82
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(GaPb2)4
Tl
1.00 · 7.7%
Ga
4.00 · 30.8%
Pb
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
0.0822
eV/atom
Corrected total energy
-43.0812
eV
Raw total energy
-43.0812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1575_spg1

Decomposition

TlPb5 Pb Ga

Computed at

2025-06-15 13:16:00

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: agm097990486).

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 agm097990486
data_agm097990486
_cell_length_a     5.05867
_cell_length_b     9.68209
_cell_length_c     9.46866
_cell_angle_alpha  125.82463
_cell_angle_beta   90.00499
_cell_angle_gamma  89.98662
_cell_volume       376.02315
_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 0.26994 0.27296 0.21439 1.00000
  Ga1 Ga 0.76935 0.98479 0.86949 1.00000
  Ga2 Ga 0.76914 0.93311 0.52605 1.00000
  Ga3 Ga 0.26883 0.51815 0.94178 1.00000
  Ga4 Ga 0.26881 0.47260 0.61327 1.00000
  Pb1 Pb 0.26901 0.06060 0.38828 1.00000
  Pb2 Pb 0.26935 0.12002 0.77824 1.00000
  Pb3 Pb 0.26931 0.68838 0.34395 1.00000
  Pb4 Pb 0.26949 0.83895 0.91896 1.00000
  Pb5 Pb 0.76953 0.39840 0.07169 1.00000
  Pb6 Pb 0.76889 0.32553 0.67185 1.00000
  Pb7 Pb 0.76924 0.78262 0.12548 1.00000
  Pb8 Pb 0.76910 0.60388 0.53657 1.00000
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