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CsTc2PbO8

Alexandria ALEX

Alex-ID: agm004875389 · Space group: C2/m (#12)

Basic Information

Formula
CsTc2PbO8
Alex-ID
agm004875389
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.84
ų
Cell a
6.2672
Å
Cell b
6.2747
Å
Cell c
8.0041
Å
α angle
65.91
°
β angle
66.95
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTc2PbO8
Cs
1.00 · 8.3%
Tc
2.00 · 16.7%
Pb
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-1.9612
eV/atom
Corrected total energy
-88.4973
eV
Raw total energy
-82.8790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

CsTcO4 Tc2PbO8 TcO2 PbO

Computed at

2023-01-07 15:13:49.031151

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: agm004875389).

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 agm004875389
data_agm004875389
_cell_length_a     6.26716
_cell_length_b     6.27468
_cell_length_c     8.00410
_cell_angle_alpha  65.91458
_cell_angle_beta   66.95232
_cell_angle_gamma  60.03960
_cell_volume       241.84345
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Tc1 Tc 0.27889 0.27240 0.16982 1.00000
  Tc2 Tc 0.72111 0.72760 0.83018 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.90019 0.44288 0.75674 1.00000
  O2 O 0.64265 0.63865 0.07605 1.00000
  O3 O 0.09981 0.55712 0.24326 1.00000
  O4 O 0.35735 0.36135 0.92395 1.00000
  O5 O 0.56725 0.08950 0.24305 1.00000
  O6 O 0.43275 0.91050 0.75695 1.00000
  O7 O 0.10020 0.08950 0.24305 1.00000
  O8 O 0.89980 0.91050 0.75695 1.00000
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