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Tl2Ge2PdO6

Alexandria ALEX

Alex-ID: agm004569743 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tl2Ge2PdO6
Alex-ID
agm004569743
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
170.96
ų
Cell a
5.8888
Å
Cell b
5.8888
Å
Cell c
6.6307
Å
α angle
63.64
°
β angle
63.64
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Ge2PdO6
Tl
2.00 · 18.2%
Ge
2.00 · 18.2%
Pd
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3698
eV/atom
Formation energy
-1.2281
eV/atom
Corrected total energy
-62.4189
eV
Raw total energy
-58.2052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1876
eV
DOS at Fermi level
0.7609
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

TlPd3O4 Tl4Ge5O12 Tl8Ge5O14 Pd

Computed at

2022-06-24 13:33:42.591409

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: agm004569743).

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 agm004569743
data_agm004569743
_cell_length_a     5.88878
_cell_length_b     5.88878
_cell_length_c     6.63073
_cell_angle_alpha  63.63730
_cell_angle_beta   63.63730
_cell_angle_gamma  60.00000
_cell_volume       170.96322
_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 0.78621 0.78621 0.64136 1.00000
  Tl2 Tl 0.21379 0.21379 0.35864 1.00000
  Ge1 Ge 0.42103 0.42103 0.73692 1.00000
  Ge2 Ge 0.57897 0.57897 0.26308 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.76354 0.76354 0.22670 1.00000
  O2 O 0.24622 0.76354 0.22670 1.00000
  O3 O 0.76354 0.24622 0.22670 1.00000
  O4 O 0.23646 0.75378 0.77330 1.00000
  O5 O 0.75378 0.23646 0.77330 1.00000
  O6 O 0.23646 0.23646 0.77330 1.00000
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