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Tl3AuO

Alexandria ALEX

Alex-ID: agm005757918 · Space group: Cmcm (#63)

Basic Information

Formula
Tl3AuO
Alex-ID
agm005757918
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
274.09
ų
Cell a
3.6849
Å
Cell b
7.7358
Å
Cell c
9.9014
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3AuO
Tl
6.00 · 60.0%
Au
2.00 · 20.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
-0.4105
eV/atom
Corrected total energy
-34.7739
eV
Raw total energy
-33.3693
eV

Electronic Structure

Indirect band gap
0.0054
eV
Direct band gap
0.3559
eV
DOS at Fermi level
1.6530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5770_spg63

Decomposition

Tl2O TlAu

Computed at

2023-07-05 07:32:40.593815

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: agm005757918).

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 agm005757918
data_agm005757918
_cell_length_a     3.68490
_cell_length_b     7.73576
_cell_length_c     9.90143
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.80461
_cell_volume       274.09236
_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 0.85710 0.21372 0.07559 1.00000
  Tl2 Tl 0.14290 0.78628 0.92441 1.00000
  Tl3 Tl 0.85710 0.21372 0.42441 1.00000
  Tl4 Tl 0.14290 0.78628 0.57559 1.00000
  Tl5 Tl 0.57059 0.63928 0.25000 1.00000
  Tl6 Tl 0.42941 0.36072 0.75000 1.00000
  Au1 Au 0.24324 0.98693 0.25000 1.00000
  Au2 Au 0.75676 0.01307 0.75000 1.00000
  O1 O 0.96886 0.43543 0.25000 1.00000
  O2 O 0.03114 0.56457 0.75000 1.00000
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