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Tl(PPb2)4

Alexandria ALEX

Alex-ID: agm098097610 · Space group: P1 (#1)

Basic Information

Formula
Tl(PPb2)4
Alex-ID
agm098097610
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
389.63
ų
Cell a
3.9757
Å
Cell b
9.8987
Å
Cell c
10.6998
Å
α angle
109.27
°
β angle
79.38
°
γ angle
89.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(PPb2)4
Tl
1.00 · 7.7%
P
4.00 · 30.8%
Pb
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1407
eV/atom
Formation energy
0.1308
eV/atom
Corrected total energy
-51.9725
eV
Raw total energy
-51.9725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1607_spg8

Decomposition

TlPb5 TlP5 Pb

Computed at

2025-06-18 04:52:26

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: agm098097610).

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 agm098097610
data_agm098097610
_cell_length_a     3.97570
_cell_length_b     9.89867
_cell_length_c     10.69982
_cell_angle_alpha  109.27407
_cell_angle_beta   79.37889
_cell_angle_gamma  89.60428
_cell_volume       389.62823
_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 0.30178 0.96284 0.06899 1.00000
  P1 P 0.89924 0.98518 0.87470 1.00000
  P2 P 0.08816 0.11472 0.50172 1.00000
  P3 P 0.92708 0.43839 0.86278 1.00000
  P4 P 0.08178 0.56321 0.52232 1.00000
  Pb1 Pb 0.19199 0.28126 0.33010 1.00000
  Pb2 Pb 0.47144 0.07375 0.71296 1.00000
  Pb3 Pb 0.66548 0.61163 0.35670 1.00000
  Pb4 Pb 0.34710 0.60633 0.01767 1.00000
  Pb5 Pb 0.82247 0.28134 0.03518 1.00000
  Pb6 Pb 0.55678 0.38193 0.64438 1.00000
  Pb7 Pb 0.67017 0.94651 0.34624 1.00000
  Pb8 Pb 0.47652 0.75290 0.72626 1.00000
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