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Ac12ThRu7

Alexandria ALEX

Alex-ID: agm005805149 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ac12ThRu7
Alex-ID
agm005805149
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
677.85
ų
Cell a
9.3552
Å
Cell b
9.3552
Å
Cell c
9.3552
Å
α angle
107.21
°
β angle
107.21
°
γ angle
107.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12ThRu7
Ac
12.00 · 60.0%
Th
1.00 · 5.0%
Ru
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.1974
eV/atom
Corrected total energy
-125.6025
eV
Raw total energy
-125.6025
eV

Electronic Structure

Indirect band gap
0.0673
eV
Direct band gap
0.0742
eV
DOS at Fermi level
7.0655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

ThRu Ac2Ru

Computed at

2023-07-16 07:37:37.580699

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: agm005805149).

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 agm005805149
data_agm005805149
_cell_length_a     9.35524
_cell_length_b     9.35524
_cell_length_c     9.35524
_cell_angle_alpha  107.21491
_cell_angle_beta   107.21490
_cell_angle_gamma  107.21491
_cell_volume       677.84736
_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 0.92546 0.31543 0.77894 1.00000
  Ac2 Ac 0.68457 0.22106 0.07454 1.00000
  Ac3 Ac 0.45057 0.15501 0.37534 1.00000
  Ac4 Ac 0.84499 0.62466 0.54943 1.00000
  Ac5 Ac 0.22106 0.07454 0.68457 1.00000
  Ac6 Ac 0.62466 0.54943 0.84499 1.00000
  Ac7 Ac 0.37534 0.45057 0.15501 1.00000
  Ac8 Ac 0.77894 0.92546 0.31543 1.00000
  Ac9 Ac 0.15501 0.37534 0.45057 1.00000
  Ac10 Ac 0.54943 0.84499 0.62466 1.00000
  Ac11 Ac 0.31543 0.77894 0.92546 1.00000
  Ac12 Ac 0.07454 0.68457 0.22106 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.98316 0.65716 0.88083 1.00000
  Ru2 Ru 0.34284 0.11917 0.01684 1.00000
  Ru3 Ru 0.11917 0.01684 0.34284 1.00000
  Ru4 Ru 0.50000 0.50000 0.50000 1.00000
  Ru5 Ru 0.88083 0.98316 0.65716 1.00000
  Ru6 Ru 0.65716 0.88083 0.98316 1.00000
  Ru7 Ru 0.01684 0.34284 0.11917 1.00000
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