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Ac7RuI12

Alexandria ALEX

Alex-ID: agm005774804 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ac7RuI12
Alex-ID
agm005774804
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,005.77
ų
Cell a
10.5630
Å
Cell b
10.5630
Å
Cell c
10.5630
Å
α angle
106.06
°
β angle
106.06
°
γ angle
106.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7RuI12
Ac
7.00 · 35.0%
Ru
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-1.2947
eV/atom
Corrected total energy
-82.5296
eV
Raw total energy
-82.5296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8351
Total magnetisation
0.7421
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Ac3RuI3 Ac AcI3

Computed at

2023-07-16 07:46:34.024133

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: agm005774804).

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 agm005774804
data_agm005774804
_cell_length_a     10.56305
_cell_length_b     10.56305
_cell_length_c     10.56305
_cell_angle_alpha  106.05557
_cell_angle_beta   106.05556
_cell_angle_gamma  106.05556
_cell_volume       1005.76935
_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 0.98567 0.70355 0.90211 1.00000
  Ac2 Ac 0.29645 0.09789 0.01433 1.00000
  Ac3 Ac 0.09789 0.01433 0.29645 1.00000
  Ac4 Ac 0.50000 0.50000 0.50000 1.00000
  Ac5 Ac 0.90211 0.98567 0.70355 1.00000
  Ac6 Ac 0.70355 0.90211 0.98567 1.00000
  Ac7 Ac 0.01433 0.29645 0.09789 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  I1 I 0.93448 0.33057 0.78009 1.00000
  I2 I 0.66943 0.21991 0.06552 1.00000
  I3 I 0.46158 0.16444 0.37669 1.00000
  I4 I 0.83556 0.62331 0.53842 1.00000
  I5 I 0.21991 0.06552 0.66943 1.00000
  I6 I 0.62331 0.53842 0.83556 1.00000
  I7 I 0.37669 0.46158 0.16444 1.00000
  I8 I 0.78009 0.93448 0.33057 1.00000
  I9 I 0.16444 0.37669 0.46158 1.00000
  I10 I 0.53842 0.83556 0.62331 1.00000
  I11 I 0.33057 0.78009 0.93448 1.00000
  I12 I 0.06552 0.66943 0.21991 1.00000
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