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Rb2Y10Ru2I17

Alexandria ALEX

Alex-ID: agm009081906 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Y10Ru2I17
Alex-ID
agm009081906
Elements
4
Sites
31
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,212.31
ų
Cell a
11.4077
Å
Cell b
11.4077
Å
Cell c
9.8342
Å
α angle
86.40
°
β angle
86.40
°
γ angle
107.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Y10Ru2I17
Rb
2.00 · 6.5%
Y
10.00 · 32.3%
Ru
2.00 · 6.5%
I
17.00 · 54.8%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.2065
eV/atom
Corrected total energy
-148.8697
eV
Raw total energy
-148.8697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
10.4579
Total magnetisation
2.7129
μB

Additional Information

Prototype ID

A2B2C10D17_1_spg12

Decomposition

Rb3YI6 Y20Ru5I24 YI3 YI2

Computed at

2024-11-08 19:54:53.048052

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: agm009081906).

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 agm009081906
data_agm009081906
_cell_length_a     11.40766
_cell_length_b     11.40766
_cell_length_c     9.83422
_cell_angle_alpha  86.40327
_cell_angle_beta   86.40327
_cell_angle_gamma  107.69535
_cell_volume       1212.31038
_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
  Rb1 Rb 0.67484 0.32516 0.50000 1.00000
  Rb2 Rb 0.32516 0.67484 0.50000 1.00000
  Y1 Y 0.71448 0.00465 0.93134 1.00000
  Y2 Y 0.28552 0.99535 0.06866 1.00000
  Y3 Y 0.99535 0.28552 0.06866 1.00000
  Y4 Y 0.00465 0.71448 0.93134 1.00000
  Y5 Y 0.67770 0.67770 0.05814 1.00000
  Y6 Y 0.32230 0.32230 0.94186 1.00000
  Y7 Y 0.93549 0.93549 0.19183 1.00000
  Y8 Y 0.06451 0.06451 0.80817 1.00000
  Y9 Y 0.79445 0.79445 0.69088 1.00000
  Y10 Y 0.20555 0.20555 0.30912 1.00000
  Ru1 Ru 0.86667 0.86667 0.93610 1.00000
  Ru2 Ru 0.13333 0.13333 0.06390 1.00000
  I1 I 0.61683 0.94864 0.64618 1.00000
  I2 I 0.38317 0.05136 0.35382 1.00000
  I3 I 0.05136 0.38317 0.35382 1.00000
  I4 I 0.94864 0.61683 0.64618 1.00000
  I5 I 0.52498 0.18608 0.92164 1.00000
  I6 I 0.47502 0.81392 0.07836 1.00000
  I7 I 0.81392 0.47502 0.07836 1.00000
  I8 I 0.18608 0.52498 0.92164 1.00000
  I9 I 0.56238 0.56238 0.79174 1.00000
  I10 I 0.43762 0.43762 0.20826 1.00000
  I11 I 0.24703 0.89652 0.77558 1.00000
  I12 I 0.75297 0.10348 0.22442 1.00000
  I13 I 0.10348 0.75297 0.22442 1.00000
  I14 I 0.89652 0.24703 0.77558 1.00000
  I15 I 0.28849 0.28849 0.62687 1.00000
  I16 I 0.71151 0.71151 0.37313 1.00000
  I17 I 0.00000 0.00000 0.50000 1.00000
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