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H7Ru4I

Alexandria ALEX

Alex-ID: agm007336722 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
H7Ru4I
Alex-ID
agm007336722
Elements
3
Sites
24
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
237.55
ų
Cell a
4.3339
Å
Cell b
4.7428
Å
Cell c
11.5567
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7Ru4I
H
14.00 · 58.3%
Ru
8.00 · 33.3%
I
2.00 · 8.3%

Energy & Stability

Energy above hull
0.2950
eV/atom
Formation energy
0.2281
eV/atom
Corrected total energy
-117.1878
eV
Raw total energy
-117.1878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
11.7347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_154_spg31

Decomposition

H9I Ru H6I

Computed at

2024-03-16 01:37:20.686261

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: agm007336722).

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 agm007336722
data_agm007336722
_cell_length_a     4.33391
_cell_length_b     4.74281
_cell_length_c     11.55668
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.54635
_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 0.76793 0.06758 0.64094 1.00000
  H2 H 0.26793 0.93242 0.85906 1.00000
  H3 H 0.23207 0.06758 0.35906 1.00000
  H4 H 0.73207 0.93242 0.14094 1.00000
  H5 H 0.73207 0.93242 0.85906 1.00000
  H6 H 0.23207 0.06758 0.64094 1.00000
  H7 H 0.25000 0.50000 0.25000 1.00000
  H8 H 0.75000 0.50000 0.25000 1.00000
  H9 H 0.75000 0.50000 0.75000 1.00000
  H10 H 0.25000 0.50000 0.75000 1.00000
  H11 H 0.50000 0.13402 0.50000 1.00000
  H12 H 0.00000 0.86598 0.00000 1.00000
  H13 H 0.76793 0.06758 0.35906 1.00000
  H14 H 0.26793 0.93242 0.14094 1.00000
  Ru1 Ru 0.50000 0.35120 0.37601 1.00000
  Ru2 Ru 0.00000 0.15196 0.76385 1.00000
  Ru3 Ru 0.50000 0.84804 0.73615 1.00000
  Ru4 Ru 0.00000 0.64880 0.12399 1.00000
  Ru5 Ru 0.00000 0.64880 0.87601 1.00000
  Ru6 Ru 0.50000 0.35120 0.62399 1.00000
  Ru7 Ru 0.00000 0.15196 0.23615 1.00000
  Ru8 Ru 0.50000 0.84804 0.26385 1.00000
  I1 I 0.50000 0.40550 0.00000 1.00000
  I2 I 0.00000 0.59450 0.50000 1.00000
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