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Ac6TlRu2

Alexandria ALEX

Alex-ID: agm005662883 · Space group: Immm (#71)

Basic Information

Formula
Ac6TlRu2
Alex-ID
agm005662883
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
611.70
ų
Cell a
9.2813
Å
Cell b
9.2813
Å
Cell c
9.2813
Å
α angle
104.74
°
β angle
110.13
°
γ angle
113.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6TlRu2
Ac
12.00 · 66.7%
Tl
2.00 · 11.1%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.2064
eV/atom
Corrected total energy
-94.8526
eV
Raw total energy
-94.8526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
13.9135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Ac3Ru Ac3TlRu

Computed at

2023-07-09 08:26:53.616153

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: agm005662883).

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 agm005662883
data_agm005662883
_cell_length_a     9.28129
_cell_length_b     9.28126
_cell_length_c     9.28126
_cell_angle_alpha  104.73504
_cell_angle_beta   110.12819
_cell_angle_gamma  113.67359
_cell_volume       611.70122
_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 0.52764 0.70432 0.82331 1.00000
  Ac2 Ac 0.47236 0.29567 0.17669 1.00000
  Ac3 Ac 0.11897 0.29567 0.82330 1.00000
  Ac4 Ac 0.88103 0.70433 0.17670 1.00000
  Ac5 Ac 0.79544 0.77008 0.56552 1.00000
  Ac6 Ac 0.20456 0.22992 0.43448 1.00000
  Ac7 Ac 0.20456 0.77008 0.97464 1.00000
  Ac8 Ac 0.79544 0.22992 0.02536 1.00000
  Ac9 Ac 0.68581 0.35221 0.66640 1.00000
  Ac10 Ac 0.31419 0.64779 0.33360 1.00000
  Ac11 Ac 0.31419 0.98059 0.66640 1.00000
  Ac12 Ac 0.68580 0.01940 0.33360 1.00000
  Tl1 Tl 1.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.36737 0.86737 1.00000
  Ru2 Ru 0.50000 0.63263 0.13263 1.00000
  Ru3 Ru 0.67550 0.00000 0.67550 1.00000
  Ru4 Ru 0.32450 1.00000 0.32450 1.00000
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