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Rb2Y10Os2I17

Alexandria ALEX

Alex-ID: agm009082287 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Y10Os2I17
Alex-ID
agm009082287
Elements
4
Sites
31
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,217.10
ų
Cell a
11.4212
Å
Cell b
11.4212
Å
Cell c
9.8541
Å
α angle
86.38
°
β angle
86.38
°
γ angle
107.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Y10Os2I17
Rb
2.00 · 6.5%
Y
10.00 · 32.3%
Os
2.00 · 6.5%
I
17.00 · 54.8%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-1.1973
eV/atom
Corrected total energy
-152.4933
eV
Raw total energy
-152.4933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
10.9840
Total magnetisation
2.5583
μB

Additional Information

Prototype ID

A2B2C10D17_1_spg12

Decomposition

YI2 Rb3YI6 Y20Os5I24 YI3

Computed at

2024-10-02 01:44:37.931678

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: agm009082287).

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 agm009082287
data_agm009082287
_cell_length_a     11.42123
_cell_length_b     11.42123
_cell_length_c     9.85411
_cell_angle_alpha  86.37645
_cell_angle_beta   86.37645
_cell_angle_gamma  107.75994
_cell_volume       1217.09992
_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 0.67521 0.32479 0.50000 1.00000
  Rb2 Rb 0.32479 0.67521 0.50000 1.00000
  Y1 Y 0.99512 0.28619 0.06892 1.00000
  Y2 Y 0.00488 0.71381 0.93108 1.00000
  Y3 Y 0.71381 0.00488 0.93108 1.00000
  Y4 Y 0.28619 0.99512 0.06892 1.00000
  Y5 Y 0.32224 0.32224 0.94217 1.00000
  Y6 Y 0.67776 0.67776 0.05783 1.00000
  Y7 Y 0.06559 0.06559 0.80563 1.00000
  Y8 Y 0.93441 0.93441 0.19437 1.00000
  Y9 Y 0.20568 0.20568 0.30876 1.00000
  Y10 Y 0.79432 0.79432 0.69124 1.00000
  Os1 Os 0.13257 0.13257 0.06391 1.00000
  Os2 Os 0.86743 0.86743 0.93609 1.00000
  I1 I 0.05138 0.38285 0.35365 1.00000
  I2 I 0.94862 0.61715 0.64635 1.00000
  I3 I 0.61715 0.94862 0.64635 1.00000
  I4 I 0.38285 0.05138 0.35365 1.00000
  I5 I 0.81351 0.47543 0.07829 1.00000
  I6 I 0.18649 0.52457 0.92171 1.00000
  I7 I 0.52457 0.18649 0.92171 1.00000
  I8 I 0.47543 0.81351 0.07829 1.00000
  I9 I 0.43696 0.43696 0.20777 1.00000
  I10 I 0.56304 0.56304 0.79223 1.00000
  I11 I 0.10343 0.75292 0.22367 1.00000
  I12 I 0.89657 0.24708 0.77633 1.00000
  I13 I 0.24708 0.89657 0.77633 1.00000
  I14 I 0.75292 0.10343 0.22367 1.00000
  I15 I 0.71044 0.71044 0.37306 1.00000
  I16 I 0.28956 0.28956 0.62694 1.00000
  I17 I 0.00000 0.00000 0.50000 1.00000
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