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Ac6Tl2Ru

Alexandria ALEX

Alex-ID: agm034232630 · Space group: P-62m (#189)

Basic Information

Formula
Ac6Tl2Ru
Alex-ID
agm034232630
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
324.95
ų
Cell a
9.4836
Å
Cell b
9.4836
Å
Cell c
4.1720
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Tl2Ru
Ac
6.00 · 66.7%
Tl
2.00 · 22.2%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-0.2240
eV/atom
Corrected total energy
-40.6753
eV
Raw total energy
-40.6753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_300_spg189

Decomposition

Ac5Tl2Ru Ac5Tl3 Ac4Ru

Computed at

2025-01-03 09:30:54

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: agm034232630).

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 agm034232630
data_agm034232630
_cell_length_a     9.48358
_cell_length_b     9.48358
_cell_length_c     4.17202
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       324.95338
_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
  Ac1 Ac 0.00000 0.76864 0.00000 1.00000
  Ac2 Ac 0.23136 0.23136 0.00000 1.00000
  Ac3 Ac 0.76864 0.00000 0.00000 1.00000
  Ac4 Ac 0.40333 0.00000 0.50000 1.00000
  Ac5 Ac 0.59667 0.59667 0.50000 1.00000
  Ac6 Ac 0.00000 0.40333 0.50000 1.00000
  Tl1 Tl 0.66667 0.33333 0.00000 1.00000
  Tl2 Tl 0.33333 0.66667 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
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