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Cu2RuI6

Alexandria ALEX

Alex-ID: agm005688517 · Space group: C2/c (#15)

Basic Information

Formula
Cu2RuI6
Alex-ID
agm005688517
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
671.55
ų
Cell a
7.0545
Å
Cell b
9.9058
Å
Cell c
9.9058
Å
α angle
83.45
°
β angle
80.74
°
γ angle
80.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2RuI6
Cu
4.00 · 22.2%
Ru
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-0.0621
eV/atom
Corrected total energy
-54.9105
eV
Raw total energy
-54.9105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
19.3205
Total magnetisation
2.9615
μB

Additional Information

Prototype ID

AB2C6_1200_spg15

Decomposition

RuI3 I Cu3I4

Computed at

2023-07-07 02:35:31.772630

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: agm005688517).

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 agm005688517
data_agm005688517
_cell_length_a     7.05454
_cell_length_b     9.90585
_cell_length_c     9.90585
_cell_angle_alpha  83.45495
_cell_angle_beta   80.74115
_cell_angle_gamma  80.74114
_cell_volume       671.54954
_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
  Cu1 Cu 0.36043 0.46110 0.65782 1.00000
  Cu2 Cu 0.13957 0.34218 0.53890 1.00000
  Cu3 Cu 0.63957 0.53890 0.34218 1.00000
  Cu4 Cu 0.86043 0.65782 0.46110 1.00000
  Ru1 Ru 0.25000 0.07876 0.92124 1.00000
  Ru2 Ru 0.75000 0.92124 0.07876 1.00000
  I1 I 0.48628 0.68832 0.55551 1.00000
  I2 I 0.01372 0.44449 0.31168 1.00000
  I3 I 0.51372 0.31168 0.44449 1.00000
  I4 I 0.98628 0.55551 0.68832 1.00000
  I5 I 0.86035 0.89730 0.33126 1.00000
  I6 I 0.63965 0.66874 0.10270 1.00000
  I7 I 0.13965 0.10270 0.66874 1.00000
  I8 I 0.36035 0.33126 0.89730 1.00000
  I9 I 0.11507 0.83221 0.96296 1.00000
  I10 I 0.38493 0.03704 0.16779 1.00000
  I11 I 0.88493 0.16779 0.03704 1.00000
  I12 I 0.61507 0.96296 0.83221 1.00000
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