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Ac6Tb8Ru

Alexandria ALEX

Alex-ID: agm072146643 · Space group: R-3 (#148)

Basic Information

Formula
Ac6Tb8Ru
Alex-ID
agm072146643
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
544.02
ų
Cell a
8.5088
Å
Cell b
8.5088
Å
Cell c
8.5088
Å
α angle
72.35
°
β angle
72.35
°
γ angle
72.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Tb8Ru
Ac
6.00 · 40.0%
Tb
8.00 · 53.3%
Ru
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0600
eV/atom
Formation energy
-0.0214
eV/atom
Corrected total energy
-71.3056
eV
Raw total energy
-71.3056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0274
eV
DOS at Fermi level
23.4942
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Tb3Ru Ac Tb

Computed at

2024-10-07 06:07:40.416331

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: agm072146643).

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 agm072146643
data_agm072146643
_cell_length_a     8.50881
_cell_length_b     8.50881
_cell_length_c     8.50881
_cell_angle_alpha  72.34595
_cell_angle_beta   72.34595
_cell_angle_gamma  72.34595
_cell_volume       544.02363
_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 0.17551 0.61270 0.45507 1.00000
  Ac2 Ac 0.45507 0.17551 0.61270 1.00000
  Ac3 Ac 0.61270 0.45507 0.17551 1.00000
  Ac4 Ac 0.82449 0.38730 0.54493 1.00000
  Ac5 Ac 0.54493 0.82449 0.38730 1.00000
  Ac6 Ac 0.38730 0.54493 0.82449 1.00000
  Tb1 Tb 0.24546 0.24546 0.24546 1.00000
  Tb2 Tb 0.75454 0.75454 0.75454 1.00000
  Tb3 Tb 0.89600 0.03683 0.32705 1.00000
  Tb4 Tb 0.32705 0.89600 0.03683 1.00000
  Tb5 Tb 0.03683 0.32705 0.89600 1.00000
  Tb6 Tb 0.10400 0.96317 0.67295 1.00000
  Tb7 Tb 0.67295 0.10400 0.96317 1.00000
  Tb8 Tb 0.96317 0.67295 0.10400 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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