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Ac6NiRu2I3

Alexandria ALEX

Alex-ID: agm034182193 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac6NiRu2I3
Alex-ID
agm034182193
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
424.50
ų
Cell a
10.9207
Å
Cell b
10.9207
Å
Cell c
10.0080
Å
α angle
66.26
°
β angle
66.26
°
γ angle
22.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6NiRu2I3
Ac
6.00 · 50.0%
Ni
1.00 · 8.3%
Ru
2.00 · 16.7%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.7371
eV/atom
Corrected total energy
-62.4823
eV
Raw total energy
-62.4823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ac6NiRu2I3

Computed at

2024-09-30 16:37:57.957166

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: agm034182193).

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 agm034182193
data_agm034182193
_cell_length_a     10.92067
_cell_length_b     10.92067
_cell_length_c     10.00804
_cell_angle_alpha  66.25782
_cell_angle_beta   66.25782
_cell_angle_gamma  22.96064
_cell_volume       424.49931
_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 0.34664 0.34664 0.12105 1.00000
  Ac2 Ac 0.68169 0.68169 0.45372 1.00000
  Ac3 Ac 0.65336 0.65336 0.87895 1.00000
  Ac4 Ac 0.01617 0.01617 0.78468 1.00000
  Ac5 Ac 0.98383 0.98383 0.21532 1.00000
  Ac6 Ac 0.31831 0.31831 0.54628 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.83724 0.83724 0.32582 1.00000
  Ru2 Ru 0.16276 0.16276 0.67418 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
  I2 I 0.83256 0.83256 0.83138 1.00000
  I3 I 0.16744 0.16744 0.16862 1.00000
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