Navigation

HEAS Data Platform · Materials Science Database

Tl6AgO8

Alexandria ALEX

Alex-ID: agm072211299 · Space group: R-3 (#148)

Basic Information

Formula
Tl6AgO8
Alex-ID
agm072211299
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
289.65
ų
Cell a
6.7272
Å
Cell b
6.7272
Å
Cell c
6.7272
Å
α angle
99.70
°
β angle
99.70
°
γ angle
99.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6AgO8
Tl
6.00 · 40.0%
Ag
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1365
eV/atom
Formation energy
-0.8683
eV/atom
Corrected total energy
-69.7394
eV
Raw total energy
-64.1211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Tl4O3 Tl2O3 Ag

Computed at

2024-10-07 00:09:39.132838

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: agm072211299).

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 agm072211299
data_agm072211299
_cell_length_a     6.72720
_cell_length_b     6.72720
_cell_length_c     6.72720
_cell_angle_alpha  99.70446
_cell_angle_beta   99.70446
_cell_angle_gamma  99.70446
_cell_volume       289.64694
_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 0.44637 0.84893 0.67842 1.00000
  Tl2 Tl 0.84893 0.67842 0.44637 1.00000
  Tl3 Tl 0.67842 0.44637 0.84893 1.00000
  Tl4 Tl 0.55363 0.15107 0.32158 1.00000
  Tl5 Tl 0.15107 0.32158 0.55363 1.00000
  Tl6 Tl 0.32158 0.55363 0.15107 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  O1 O 0.77733 0.77733 0.77733 1.00000
  O2 O 0.22267 0.22267 0.22267 1.00000
  O3 O 0.83262 0.35559 0.57682 1.00000
  O4 O 0.35559 0.57682 0.83262 1.00000
  O5 O 0.57682 0.83262 0.35559 1.00000
  O6 O 0.16738 0.64441 0.42318 1.00000
  O7 O 0.64441 0.42318 0.16738 1.00000
  O8 O 0.42318 0.16738 0.64441 1.00000
Get direct link