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Tc2PdPbO8

Alexandria ALEX

Alex-ID: agm004875202 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
Tc2PdPbO8
Alex-ID
agm004875202
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
183.59
ų
Cell a
5.1942
Å
Cell b
5.1942
Å
Cell c
8.4104
Å
α angle
72.01
°
β angle
72.01
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2PdPbO8
Tc
2.00 · 16.7%
Pd
1.00 · 8.3%
Pb
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2573
eV/atom
Formation energy
-1.4916
eV/atom
Corrected total energy
-87.1975
eV
Raw total energy
-81.5792
eV

Electronic Structure

Indirect band gap
0.5980
eV
Direct band gap
0.5980
eV
DOS at Fermi level
-0.8590
Total magnetisation
-0.0733
μB

Additional Information

Prototype ID

ABC2D8_327_spg155

Decomposition

Tc2PbO8 Pd

Computed at

2023-01-07 14:21:44.194220

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: agm004875202).

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 agm004875202
data_agm004875202
_cell_length_a     5.19422
_cell_length_b     5.19422
_cell_length_c     8.41039
_cell_angle_alpha  72.01319
_cell_angle_beta   72.01319
_cell_angle_gamma  60.00000
_cell_volume       183.59468
_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 0.74779 0.74779 0.75663 1.00000
  Tc2 Tc 0.25221 0.25221 0.24337 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.67205 0.67205 0.98385 1.00000
  O2 O 0.32795 0.32795 0.01615 1.00000
  O3 O 0.55522 0.22591 0.31175 1.00000
  O4 O 0.77409 0.44478 0.68825 1.00000
  O5 O 0.09288 0.77409 0.68825 1.00000
  O6 O 0.22591 0.90712 0.31175 1.00000
  O7 O 0.90712 0.55522 0.31175 1.00000
  O8 O 0.44478 0.09288 0.68825 1.00000
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