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Tl8RhPb4

Alexandria ALEX

Alex-ID: agm097311432 · Space group: Imm2 (#44)

Basic Information

Formula
Tl8RhPb4
Alex-ID
agm097311432
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
389.09
ų
Cell a
5.2894
Å
Cell b
9.3714
Å
Cell c
9.7203
Å
α angle
121.25
°
β angle
90.00
°
γ angle
106.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8RhPb4
Tl
8.00 · 61.5%
Rh
1.00 · 7.7%
Pb
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0540
eV/atom
Formation energy
0.0255
eV/atom
Corrected total energy
-40.7835
eV
Raw total energy
-40.7835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_426_spg2

Decomposition

RhPb4 Tl

Computed at

2025-06-18 09:21:35

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: agm097311432).

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 agm097311432
data_agm097311432
_cell_length_a     5.28941
_cell_length_b     9.37141
_cell_length_c     9.72026
_cell_angle_alpha  121.24900
_cell_angle_beta   89.99507
_cell_angle_gamma  106.30236
_cell_volume       389.09318
_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 0.42107 0.07379 0.31831 1.00000
  Tl2 Tl 0.42213 0.07616 0.75657 1.00000
  Tl3 Tl 0.24975 0.72894 0.36508 1.00000
  Tl4 Tl 0.24068 0.71397 0.85650 1.00000
  Tl5 Tl 0.60460 0.43628 0.21845 1.00000
  Tl6 Tl 0.59341 0.41690 0.70803 1.00000
  Tl7 Tl 0.75530 0.74476 0.12296 1.00000
  Tl8 Tl 0.75557 0.74552 0.62218 1.00000
  Rh1 Rh 0.42283 0.07205 0.03593 1.00000
  Pb1 Pb 0.93254 0.09170 0.04577 1.00000
  Pb2 Pb 0.92585 0.08428 0.54220 1.00000
  Pb3 Pb 0.08846 0.40853 0.94953 1.00000
  Pb4 Pb 0.08781 0.40714 0.45850 1.00000
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