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Tl2AuO4

Alexandria ALEX

Alex-ID: agm003449682 · Space group: Cmmm (#65)

Basic Information

Formula
Tl2AuO4
Alex-ID
agm003449682
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
209.98
ų
Cell a
6.3243
Å
Cell b
6.3243
Å
Cell c
6.4841
Å
α angle
90.00
°
β angle
90.00
°
γ angle
125.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2AuO4
Tl
4.00 · 28.6%
Au
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1718
eV/atom
Formation energy
-0.7244
eV/atom
Corrected total energy
-65.8266
eV
Raw total energy
-60.2083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1560_spg65

Decomposition

Au2O3 Tl2O3 Au

Computed at

2022-02-18 09:29:38.677155

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: agm003449682).

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 agm003449682
data_agm003449682
_cell_length_a     6.32428
_cell_length_b     6.32428
_cell_length_c     6.48406
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  125.93641
_cell_volume       209.97938
_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 0.17129 0.82869 0.00000 1.00000
  Tl2 Tl 0.82871 0.17131 0.00000 1.00000
  Tl3 Tl 0.17131 0.82871 0.50000 1.00000
  Tl4 Tl 0.82869 0.17129 0.50000 1.00000
  Au1 Au 0.50000 0.50000 0.25000 1.00000
  Au2 Au 0.50000 0.50000 0.75000 1.00000
  O1 O 0.73616 0.73616 0.00000 1.00000
  O2 O 0.26384 0.26384 0.00000 1.00000
  O3 O 0.26384 0.26384 0.50000 1.00000
  O4 O 0.73616 0.73616 0.50000 1.00000
  O5 O 0.50000 0.00000 0.24998 1.00000
  O6 O 0.00000 0.50000 0.25002 1.00000
  O7 O 0.50000 0.00000 0.75002 1.00000
  O8 O 0.00000 0.50000 0.74998 1.00000
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