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TlRuAu2

Alexandria ALEX

Alex-ID: agm002881153 · Space group: I-42d (#122)

Basic Information

Formula
TlRuAu2
Alex-ID
agm002881153
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
158.84
ų
Cell a
3.9376
Å
Cell b
3.9376
Å
Cell c
10.6162
Å
α angle
79.31
°
β angle
79.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlRuAu2
Ru
2.00 · 25.0%
Tl
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5475
eV/atom
Formation energy
0.5283
eV/atom
Corrected total energy
-32.1673
eV
Raw total energy
-32.1673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
7.0518
Total magnetisation
1.9464
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Au Ru TlAu

Computed at

2016-03-15 14:17:27

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: agm002881153).

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 agm002881153
data_agm002881153
_cell_length_a     3.93761
_cell_length_b     3.93761
_cell_length_c     10.61622
_cell_angle_alpha  79.31249
_cell_angle_beta   79.31249
_cell_angle_gamma  90.00000
_cell_volume       158.83972
_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
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.25000 0.75000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Au1 Au 0.61601 0.12500 0.25000 1.00000
  Au2 Au 0.13399 0.62500 0.25000 1.00000
  Au3 Au 0.37500 0.38399 0.75000 1.00000
  Au4 Au 0.87500 0.86601 0.75000 1.00000
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