Navigation

HEAS Data Platform · Materials Science Database

TlRh(PbO3)2

Alexandria ALEX

Alex-ID: agm004952385 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
TlRh(PbO3)2
Alex-ID
agm004952385
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
285.21
ų
Cell a
5.6720
Å
Cell b
6.0949
Å
Cell c
8.2508
Å
α angle
90.00
°
β angle
89.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlRh(PbO3)2
Tl
2.00 · 10.0%
Rh
2.00 · 10.0%
Pb
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1118
eV/atom
Formation energy
-1.2342
eV/atom
Corrected total energy
-118.4514
eV
Raw total energy
-110.0239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0975
eV
DOS at Fermi level
7.8031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_315_spg14

Decomposition

Tl15PbO24 Rh2Pb2O7 Tl4O3 PbO

Computed at

2022-07-31 03:48:04.855590

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: agm004952385).

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 agm004952385
data_agm004952385
_cell_length_a     5.67204
_cell_length_b     6.09491
_cell_length_c     8.25078
_cell_angle_alpha  90.00000
_cell_angle_beta   89.26706
_cell_angle_gamma  90.00000
_cell_volume       285.21052
_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 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00903 0.95590 0.26786 1.00000
  Pb2 Pb 0.50903 0.54410 0.76786 1.00000
  Pb3 Pb 0.99097 0.04410 0.73214 1.00000
  Pb4 Pb 0.49097 0.45590 0.23214 1.00000
  O1 O 0.30387 0.66657 0.02773 1.00000
  O2 O 0.80387 0.83343 0.52773 1.00000
  O3 O 0.69613 0.33343 0.97227 1.00000
  O4 O 0.19613 0.16657 0.47227 1.00000
  O5 O 0.31869 0.73602 0.41766 1.00000
  O6 O 0.81869 0.76398 0.91766 1.00000
  O7 O 0.68131 0.26398 0.58234 1.00000
  O8 O 0.18131 0.23602 0.08234 1.00000
  O9 O 0.89173 0.57431 0.22630 1.00000
  O10 O 0.39173 0.92569 0.72630 1.00000
  O11 O 0.10827 0.42569 0.77370 1.00000
  O12 O 0.60827 0.07431 0.27370 1.00000
Get direct link