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AcTl2RuO8

Alexandria ALEX

Alex-ID: agm004890971 · Space group: P-1 (#2)

Basic Information

Formula
AcTl2RuO8
Alex-ID
agm004890971
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
183.70
ų
Cell a
4.9634
Å
Cell b
5.3449
Å
Cell c
7.0046
Å
α angle
81.79
°
β angle
88.40
°
γ angle
92.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTl2RuO8
Ac
1.00 · 8.3%
Tl
2.00 · 16.7%
Ru
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1557
eV/atom
Formation energy
-1.5914
eV/atom
Corrected total energy
-76.8790
eV
Raw total energy
-71.2607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0841
eV
DOS at Fermi level
2.5595
Total magnetisation
0.9839
μB

Additional Information

Prototype ID

ABC2D8_313_spg2

Decomposition

Ac2RuO6 RuO4 Tl2O3

Computed at

2023-01-06 03:37:24.788142

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: agm004890971).

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 agm004890971
data_agm004890971
_cell_length_a     4.96335
_cell_length_b     5.34494
_cell_length_c     7.00461
_cell_angle_alpha  81.79440
_cell_angle_beta   88.39910
_cell_angle_gamma  92.05968
_cell_volume       183.69980
_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 0.00000 0.50000 1.00000
  Tl1 Tl 0.48157 0.45072 0.75394 1.00000
  Tl2 Tl 0.51843 0.54928 0.24606 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  O1 O 0.11735 0.77451 0.22008 1.00000
  O2 O 0.67886 0.76789 0.99106 1.00000
  O3 O 0.83105 0.17722 0.17216 1.00000
  O4 O 0.88265 0.22549 0.77992 1.00000
  O5 O 0.32114 0.23211 0.00894 1.00000
  O6 O 0.16895 0.82278 0.82784 1.00000
  O7 O 0.58571 0.74023 0.52606 1.00000
  O8 O 0.41429 0.25977 0.47394 1.00000
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