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TlGeAu

Alexandria ALEX

Alex-ID: agm005602855 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
TlGeAu
Alex-ID
agm005602855
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
300.36
ų
Cell a
6.3016
Å
Cell b
6.4968
Å
Cell c
7.9818
Å
α angle
90.00
°
β angle
113.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlGeAu
Tl
4.00 · 33.3%
Ge
4.00 · 33.3%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
0.0207
eV/atom
Corrected total energy
-40.7955
eV
Raw total energy
-40.7955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0952
eV
DOS at Fermi level
3.1451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2223_spg2

Decomposition

Tl2Au TlGe2Au3 Ge

Computed at

2023-06-17 11:57:56.863383

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: agm005602855).

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 agm005602855
data_agm005602855
_cell_length_a     6.30163
_cell_length_b     6.49680
_cell_length_c     7.98175
_cell_angle_alpha  89.99994
_cell_angle_beta   113.19720
_cell_angle_gamma  90.00013
_cell_volume       300.35830
_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 0.17174 0.50005 0.34396 1.00000
  Tl2 Tl 0.32826 0.00005 0.65604 1.00000
  Tl3 Tl 0.82826 0.49995 0.65604 1.00000
  Tl4 Tl 0.67174 0.99995 0.34396 1.00000
  Ge1 Ge 0.39907 0.49935 0.79818 1.00000
  Ge2 Ge 0.10093 0.99935 0.20182 1.00000
  Ge3 Ge 0.60093 0.50065 0.20182 1.00000
  Ge4 Ge 0.89907 0.00065 0.79818 1.00000
  Au1 Au 0.74962 0.75000 0.99921 1.00000
  Au2 Au 0.75038 0.25000 0.00079 1.00000
  Au3 Au 0.25038 0.25000 0.00079 1.00000
  Au4 Au 0.24962 0.75000 0.99921 1.00000
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