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Tl2Ag2PtO6

Alexandria ALEX

Alex-ID: agm004580557 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tl2Ag2PtO6
Alex-ID
agm004580557
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.13
ų
Cell a
5.8651
Å
Cell b
5.8651
Å
Cell c
6.3262
Å
α angle
87.13
°
β angle
87.13
°
γ angle
119.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Ag2PtO6
Tl
2.00 · 18.2%
Ag
2.00 · 18.2%
Pt
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-0.8727
eV/atom
Corrected total energy
-55.8722
eV
Raw total energy
-51.6585
eV

Electronic Structure

Indirect band gap
0.3251
eV
Direct band gap
0.4078
eV
DOS at Fermi level
0.4902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_708_spg12

Decomposition

Ag2O TlAgO2 Tl2Pt2O7

Computed at

2022-06-24 09:43:14.074870

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: agm004580557).

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 agm004580557
data_agm004580557
_cell_length_a     5.86513
_cell_length_b     5.86513
_cell_length_c     6.32621
_cell_angle_alpha  87.13164
_cell_angle_beta   87.13164
_cell_angle_gamma  119.14713
_cell_volume       189.13302
_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 0.33778 0.66222 0.50000 1.00000
  Tl2 Tl 0.66222 0.33778 0.50000 1.00000
  Ag1 Ag 0.85213 0.14787 0.00000 1.00000
  Ag2 Ag 0.14787 0.85213 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  O1 O 0.68974 0.68974 0.66254 1.00000
  O2 O 0.96899 0.26810 0.67288 1.00000
  O3 O 0.31026 0.31026 0.33746 1.00000
  O4 O 0.26810 0.96899 0.67288 1.00000
  O5 O 0.03101 0.73190 0.32712 1.00000
  O6 O 0.73190 0.03101 0.32712 1.00000
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