Navigation

HEAS Data Platform · Materials Science Database

TlRe2PbO8

Alexandria ALEX

Alex-ID: agm004875163 · Space group: C2/m (#12)

Basic Information

Formula
TlRe2PbO8
Alex-ID
agm004875163
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.03
ų
Cell a
6.3560
Å
Cell b
6.4713
Å
Cell c
7.9748
Å
α angle
57.12
°
β angle
66.52
°
γ angle
60.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlRe2PbO8
Tl
1.00 · 8.3%
Re
2.00 · 16.7%
Pb
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0750
eV/atom
Formation energy
-1.9007
eV/atom
Corrected total energy
-93.4451
eV
Raw total energy
-87.8268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

Re2PbO8 Re6Pb4O19 TlReO4 PbO

Computed at

2023-01-06 06:56:15.183603

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: agm004875163).

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 agm004875163
data_agm004875163
_cell_length_a     6.35598
_cell_length_b     6.47132
_cell_length_c     7.97482
_cell_angle_alpha  57.11929
_cell_angle_beta   66.51539
_cell_angle_gamma  60.58785
_cell_volume       236.03169
_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 0.50000 0.50000 1.00000
  Re1 Re 0.29125 0.24371 0.17379 1.00000
  Re2 Re 0.70875 0.75629 0.82621 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.87683 0.49927 0.74706 1.00000
  O2 O 0.65072 0.60493 0.09362 1.00000
  O3 O 0.12317 0.50073 0.25294 1.00000
  O4 O 0.34928 0.39507 0.90638 1.00000
  O5 O 0.58242 0.04075 0.25168 1.00000
  O6 O 0.41758 0.95925 0.74832 1.00000
  O7 O 0.12516 0.04075 0.25168 1.00000
  O8 O 0.87484 0.95925 0.74832 1.00000
Get direct link