Tl9(Hg2Au)2

Alexandria ALEX

Alex-ID: agm005644545 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Tl9(Hg2Au)2

Alex-ID

agm005644545

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

865.94

Å³

Cell a

7.9777

Cell b

9.0582

Cell c

13.7706

α angle

101.96

β angle

90.45

γ angle

63.35

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tl9(Hg2Au)2

18.00 · 60.0%

8.00 · 26.7%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0262

eV/atom

Formation energy

0.0041

eV/atom

Corrected total energy

-58.4666

Raw total energy

-58.4666

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0190

DOS at Fermi level

11.3649

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C9_98_spg2

Decomposition

Tl4Hg3 Tl2Au Hg

Computed at

2023-06-16 00:36:23.351566

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: agm005644545).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005644545
data_agm005644545
_cell_length_a     7.97772
_cell_length_b     9.05819
_cell_length_c     13.77065
_cell_angle_alpha  101.96473
_cell_angle_beta   90.45103
_cell_angle_gamma  63.34926
_cell_volume       865.93896
_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 0.08122 0.23180 0.77875 1.00000
  Tl2 Tl 0.32816 0.74830 0.70238 1.00000
  Tl3 Tl 0.60038 0.98845 0.75005 1.00000
  Tl4 Tl 0.91878 0.76820 0.22125 1.00000
  Tl5 Tl 0.67184 0.25170 0.29762 1.00000
  Tl6 Tl 0.39962 0.01155 0.24995 1.00000
  Tl7 Tl 0.72296 0.94111 0.45591 1.00000
  Tl8 Tl 0.01232 0.40813 0.37419 1.00000
  Tl9 Tl 0.20860 0.70874 0.42044 1.00000
  Tl10 Tl 0.72202 0.05642 0.03640 1.00000
  Tl11 Tl 0.35753 0.64085 0.10097 1.00000
  Tl12 Tl 0.91909 0.34903 0.10249 1.00000
  Tl13 Tl 0.27704 0.05889 0.54409 1.00000
  Tl14 Tl 0.98768 0.59187 0.62581 1.00000
  Tl15 Tl 0.79140 0.29126 0.57956 1.00000
  Tl16 Tl 0.27798 0.94358 0.96360 1.00000
  Tl17 Tl 0.64247 0.35915 0.89903 1.00000
  Tl18 Tl 0.08091 0.65097 0.89751 1.00000
  Hg1 Hg 0.29715 0.28702 0.96785 1.00000
  Hg2 Hg 0.39284 0.34090 0.48571 1.00000
  Hg3 Hg 0.70285 0.71298 0.03215 1.00000
  Hg4 Hg 0.28876 0.37932 0.19690 1.00000
  Hg5 Hg 0.60716 0.65910 0.51429 1.00000
  Hg6 Hg 0.60100 0.63179 0.28582 1.00000
  Hg7 Hg 0.39900 0.36821 0.71418 1.00000
  Hg8 Hg 0.71124 0.62068 0.80310 1.00000
  Au1 Au 0.04673 0.05899 0.37423 1.00000
  Au2 Au 0.05007 0.00953 0.15909 1.00000
  Au3 Au 0.95327 0.94101 0.62577 1.00000
  Au4 Au 0.94993 0.99047 0.84091 1.00000

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