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RuI

Alexandria ALEX

Alex-ID: agm004457635 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
RuI
Alex-ID
agm004457635
Elements
2
Sites
16
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
460.50
ų
Cell a
7.8315
Å
Cell b
8.2692
Å
Cell c
7.1109
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RuI
Ru
8.00 · 50.0%
I
8.00 · 50.0%

Energy & Stability

Energy above hull
0.6782
eV/atom
Formation energy
0.6344
eV/atom
Corrected total energy
-76.4580
eV
Raw total energy
-76.4580
eV

Electronic Structure

Indirect band gap
0.0221
eV
Direct band gap
0.0491
eV
DOS at Fermi level
12.1110
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB_2693_spg19

Decomposition

RuI3 Ru

Computed at

2022-05-30 11:58:22.185544

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: agm004457635).

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 agm004457635
data_agm004457635
_cell_length_a     7.83145
_cell_length_b     8.26918
_cell_length_c     7.11088
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       460.49824
_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
  Ru1 Ru 0.28683 0.16957 0.44708 1.00000
  Ru2 Ru 0.78683 0.33043 0.55292 1.00000
  Ru3 Ru 0.71317 0.66957 0.05292 1.00000
  Ru4 Ru 0.21317 0.83043 0.94708 1.00000
  Ru5 Ru 0.42850 0.61209 0.08042 1.00000
  Ru6 Ru 0.92850 0.88791 0.91958 1.00000
  Ru7 Ru 0.57150 0.11209 0.41958 1.00000
  Ru8 Ru 0.07150 0.38791 0.58042 1.00000
  I1 I 0.68037 0.09421 0.77155 1.00000
  I2 I 0.18037 0.40579 0.22845 1.00000
  I3 I 0.31963 0.59421 0.72845 1.00000
  I4 I 0.81963 0.90579 0.27155 1.00000
  I5 I 0.31563 0.87108 0.29241 1.00000
  I6 I 0.81563 0.62892 0.70759 1.00000
  I7 I 0.68437 0.37108 0.20759 1.00000
  I8 I 0.18437 0.12892 0.79241 1.00000
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