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H2RuI4

Alexandria ALEX

Alex-ID: agm005995722 · Space group: P-1 (#2)

Basic Information

Formula
H2RuI4
Alex-ID
agm005995722
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
207.38
ų
Cell a
7.0864
Å
Cell b
7.8537
Å
Cell c
6.3653
Å
α angle
142.60
°
β angle
101.68
°
γ angle
74.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2RuI4
H
2.00 · 28.6%
Ru
1.00 · 14.3%
I
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2054
eV/atom
Formation energy
0.1342
eV/atom
Corrected total energy
-21.0167
eV
Raw total energy
-21.0167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
4.4416
Total magnetisation
0.9874
μB

Additional Information

Prototype ID

AB2C4_1916_spg2

Decomposition

RuI3 I H6I

Computed at

2023-07-10 09:16:04.223528

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: agm005995722).

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 agm005995722
data_agm005995722
_cell_length_a     7.08638
_cell_length_b     7.85373
_cell_length_c     6.36528
_cell_angle_alpha  142.59696
_cell_angle_beta   101.68049
_cell_angle_gamma  74.55397
_cell_volume       207.38473
_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 0.09377 0.27087 0.42746 1.00000
  H2 H 0.90623 0.72913 0.57254 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  I1 I 0.18387 0.58535 0.88413 1.00000
  I2 I 0.81613 0.41465 0.11587 1.00000
  I3 I 0.30059 0.92661 0.74481 1.00000
  I4 I 0.69941 0.07339 0.25519 1.00000
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