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Tl3Ge2Au9

Alexandria ALEX

Alex-ID: agm005608718 · Space group: Immm (#71)

Basic Information

Formula
Tl3Ge2Au9
Alex-ID
agm005608718
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
297.14
ų
Cell a
4.0221
Å
Cell b
8.8907
Å
Cell c
8.8907
Å
α angle
77.60
°
β angle
76.93
°
γ angle
76.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Ge2Au9
Tl
3.00 · 21.4%
Ge
2.00 · 14.3%
Au
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
0.0457
eV/atom
Corrected total energy
-45.1904
eV
Raw total energy
-45.1904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
3.9675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_15_spg71

Decomposition

TlGe2Au3 Au TlAu

Computed at

2023-06-14 03:04:36.340818

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: agm005608718).

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 agm005608718
data_agm005608718
_cell_length_a     4.02211
_cell_length_b     8.89070
_cell_length_c     8.89070
_cell_angle_alpha  77.59804
_cell_angle_beta   76.92680
_cell_angle_gamma  76.92679
_cell_volume       297.14109
_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 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.72037 0.27962 0.27962 1.00000
  Tl3 Tl 0.27963 0.72038 0.72038 1.00000
  Ge1 Ge 0.50000 0.32184 0.67816 1.00000
  Ge2 Ge 0.50000 0.67816 0.32184 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.63063 0.99984 0.73890 1.00000
  Au3 Au 0.36937 0.00016 0.26110 1.00000
  Au4 Au 0.63063 0.73890 0.99984 1.00000
  Au5 Au 0.36937 0.26110 0.00016 1.00000
  Au6 Au 0.84447 0.84588 0.46518 1.00000
  Au7 Au 0.15553 0.15412 0.53482 1.00000
  Au8 Au 0.84447 0.46518 0.84588 1.00000
  Au9 Au 0.15553 0.53482 0.15412 1.00000
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