Navigation

HEAS Data Platform · Materials Science Database

TlTc2PbO8

Alexandria ALEX

Alex-ID: agm004875183 · Space group: C2/m (#12)

Basic Information

Formula
TlTc2PbO8
Alex-ID
agm004875183
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.40
ų
Cell a
6.3010
Å
Cell b
6.3900
Å
Cell c
7.9432
Å
α angle
57.30
°
β angle
66.63
°
γ angle
60.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlTc2PbO8
Tl
1.00 · 8.3%
Tc
2.00 · 16.7%
Pb
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-1.7752
eV/atom
Corrected total energy
-87.7742
eV
Raw total energy
-82.1559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

TlTcO4 Tc2PbO8 TcO2 PbO

Computed at

2023-01-07 16:30:19.788697

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: agm004875183).

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 agm004875183
data_agm004875183
_cell_length_a     6.30097
_cell_length_b     6.38996
_cell_length_c     7.94321
_cell_angle_alpha  57.29831
_cell_angle_beta   66.63257
_cell_angle_gamma  60.45961
_cell_volume       230.40486
_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
  Tc1 Tc 0.29252 0.24370 0.17126 1.00000
  Tc2 Tc 0.70748 0.75630 0.82874 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.87664 0.49894 0.74778 1.00000
  O2 O 0.65062 0.60421 0.09455 1.00000
  O3 O 0.12336 0.50106 0.25222 1.00000
  O4 O 0.34938 0.39579 0.90545 1.00000
  O5 O 0.58421 0.03837 0.25049 1.00000
  O6 O 0.41579 0.96163 0.74951 1.00000
  O7 O 0.12694 0.03837 0.25049 1.00000
  O8 O 0.87306 0.96163 0.74951 1.00000
Get direct link