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Tl2Pt2RhO6

Alexandria ALEX

Alex-ID: agm004580628 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tl2Pt2RhO6
Alex-ID
agm004580628
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.56
ų
Cell a
5.5263
Å
Cell b
5.5263
Å
Cell c
6.9235
Å
α angle
97.86
°
β angle
97.86
°
γ angle
119.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Pt2RhO6
Tl
2.00 · 18.2%
Pt
2.00 · 18.2%
Rh
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1249
eV/atom
Formation energy
-0.8977
eV/atom
Corrected total energy
-63.8838
eV
Raw total energy
-59.6701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Tl2Pt2O7 Tl(RhO2)3 Tl2O Pt

Computed at

2022-06-24 19:20:44.672069

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: agm004580628).

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 agm004580628
data_agm004580628
_cell_length_a     5.52629
_cell_length_b     5.52629
_cell_length_c     6.92348
_cell_angle_alpha  97.86158
_cell_angle_beta   97.86158
_cell_angle_gamma  119.78485
_cell_volume       176.55584
_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 0.83333 0.16667 0.00000 1.00000
  Tl2 Tl 0.16667 0.83333 0.00000 1.00000
  Pt1 Pt 0.33370 0.66630 0.50000 1.00000
  Pt2 Pt 0.66630 0.33370 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  O1 O 0.71703 0.71703 0.64508 1.00000
  O2 O 0.04922 0.38450 0.64683 1.00000
  O3 O 0.28297 0.28297 0.35492 1.00000
  O4 O 0.38450 0.04922 0.64683 1.00000
  O5 O 0.95078 0.61550 0.35317 1.00000
  O6 O 0.61550 0.95078 0.35317 1.00000
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