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H2RuI6

Alexandria ALEX

Alex-ID: agm005688532 · Space group: C2/c (#15)

Basic Information

Formula
H2RuI6
Alex-ID
agm005688532
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
691.22
ų
Cell a
6.7527
Å
Cell b
10.1668
Å
Cell c
10.1668
Å
α angle
82.11
°
β angle
90.90
°
γ angle
90.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2RuI6
H
4.00 · 22.2%
Ru
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-0.0066
eV/atom
Corrected total energy
-50.2317
eV
Raw total energy
-50.2317
eV

Electronic Structure

Indirect band gap
0.1317
eV
Direct band gap
0.1317
eV
DOS at Fermi level
7.7977
Total magnetisation
3.9404
μB

Additional Information

Prototype ID

AB2C6_1189_spg15

Decomposition

RuI3 I H6I

Computed at

2023-07-07 09:57:28.048759

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: agm005688532).

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 agm005688532
data_agm005688532
_cell_length_a     6.75271
_cell_length_b     10.16675
_cell_length_c     10.16675
_cell_angle_alpha  82.10746
_cell_angle_beta   90.90275
_cell_angle_gamma  90.90275
_cell_volume       691.21656
_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
  H1 H 0.57661 0.65668 0.61509 1.00000
  H2 H 0.92339 0.38491 0.34332 1.00000
  H3 H 0.42339 0.34332 0.38491 1.00000
  H4 H 0.07661 0.61509 0.65668 1.00000
  Ru1 Ru 0.25000 0.08428 0.91572 1.00000
  Ru2 Ru 0.75000 0.91572 0.08428 1.00000
  I1 I 0.38566 0.73231 0.53374 1.00000
  I2 I 0.11434 0.46626 0.26769 1.00000
  I3 I 0.61434 0.26769 0.46626 1.00000
  I4 I 0.88566 0.53374 0.73231 1.00000
  I5 I 0.89975 0.89983 0.32613 1.00000
  I6 I 0.60025 0.67387 0.10017 1.00000
  I7 I 0.10025 0.10017 0.67387 1.00000
  I8 I 0.39975 0.32613 0.89983 1.00000
  I9 I 0.07942 0.83533 0.97604 1.00000
  I10 I 0.42058 0.02396 0.16467 1.00000
  I11 I 0.92058 0.16467 0.02396 1.00000
  I12 I 0.57942 0.97604 0.83533 1.00000
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