Navigation

HEAS Data Platform · Materials Science Database

Tc2PbClO8

Alexandria ALEX

Alex-ID: agm004875409 · Space group: C2/m (#12)

Basic Information

Formula
Tc2PbClO8
Alex-ID
agm004875409
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.81
ų
Cell a
6.8234
Å
Cell b
6.8615
Å
Cell c
8.1357
Å
α angle
50.76
°
β angle
65.21
°
γ angle
60.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2PbClO8
Tc
2.00 · 16.7%
Pb
1.00 · 8.3%
Cl
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1386
eV/atom
Formation energy
-1.6509
eV/atom
Corrected total energy
-85.1709
eV
Raw total energy
-79.5525
eV

Electronic Structure

Indirect band gap
0.8053
eV
Direct band gap
0.9726
eV
DOS at Fermi level
-0.0989
Total magnetisation
1.0118
μB

Additional Information

Prototype ID

ABC2D8_305_spg12

Decomposition

TcClO3 Cl2O Tc2PbO8 PbCl2

Computed at

2023-01-01 22:23:30.538261

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: agm004875409).

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 agm004875409
data_agm004875409
_cell_length_a     6.82340
_cell_length_b     6.86145
_cell_length_c     8.13569
_cell_angle_alpha  50.75546
_cell_angle_beta   65.20644
_cell_angle_gamma  60.18327
_cell_volume       252.80714
_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
  Tc1 Tc 0.30421 0.28868 0.10289 1.00000
  Tc2 Tc 0.69579 0.71132 0.89711 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.50000 1.00000
  O1 O 0.84924 0.52117 0.78036 1.00000
  O2 O 0.67012 0.48802 0.17174 1.00000
  O3 O 0.15076 0.47883 0.21964 1.00000
  O4 O 0.32988 0.51198 0.82826 1.00000
  O5 O 0.57907 0.09097 0.17259 1.00000
  O6 O 0.42093 0.90903 0.82741 1.00000
  O7 O 0.15737 0.09097 0.17259 1.00000
  O8 O 0.84263 0.90903 0.82741 1.00000
Get direct link