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Ru3ICl7

Alexandria ALEX

Alex-ID: agm005990202 · Space group: Cm (#8)

Basic Information

Formula
Ru3ICl7
Alex-ID
agm005990202
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
292.79
ų
Cell a
7.3659
Å
Cell b
7.3712
Å
Cell c
7.2375
Å
α angle
73.50
°
β angle
59.41
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ru3ICl7
Ru
3.00 · 27.3%
I
1.00 · 9.1%
Cl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-0.7905
eV/atom
Corrected total energy
-46.8506
eV
Raw total energy
-46.8506
eV

Electronic Structure

Indirect band gap
0.0037
eV
Direct band gap
0.0037
eV
DOS at Fermi level
8.2435
Total magnetisation
2.0641
μB

Additional Information

Prototype ID

AB3C7_23_spg8

Decomposition

RuI3 Ru RuCl3

Computed at

2023-08-11 20:45:06.001751

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: agm005990202).

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 agm005990202
data_agm005990202
_cell_length_a     7.36586
_cell_length_b     7.37118
_cell_length_c     7.23751
_cell_angle_alpha  73.49932
_cell_angle_beta   59.41162
_cell_angle_gamma  60.02388
_cell_volume       292.79431
_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 0.07289 0.24843 0.60579 1.00000
  Ru2 Ru 0.56631 0.75540 0.60574 1.00000
  Ru3 Ru 0.07254 0.75540 0.60574 1.00000
  I1 I 0.78863 0.57660 0.84614 1.00000
  Cl1 Cl 0.34537 0.92867 0.38060 1.00000
  Cl2 Cl 0.29520 0.60945 0.80015 1.00000
  Cl3 Cl 0.84629 0.89938 0.40803 1.00000
  Cl4 Cl 0.29590 0.06383 0.79977 1.00000
  Cl5 Cl 0.84051 0.06383 0.79977 1.00000
  Cl6 Cl 0.30534 0.44078 0.40853 1.00000
  Cl7 Cl 0.84535 0.44078 0.40853 1.00000
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