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K2Sm10Ru2I17

Alexandria ALEX

Alex-ID: agm009066074 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K2Sm10Ru2I17
Alex-ID
agm009066074
Elements
4
Sites
31
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,273.74
ų
Cell a
11.6222
Å
Cell b
11.6222
Å
Cell c
9.9691
Å
α angle
86.29
°
β angle
86.29
°
γ angle
107.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Sm10Ru2I17
K
2.00 · 6.5%
Sm
10.00 · 32.3%
Ru
2.00 · 6.5%
I
17.00 · 54.8%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-1.2080
eV/atom
Corrected total energy
-131.7899
eV
Raw total energy
-131.7899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
16.5260
Total magnetisation
0.0088
μB

Additional Information

Prototype ID

A2B2C10D17_1_spg12

Decomposition

Sm6RuI10 KSm6RuI10 Sm3RuI3 K4Sm6RuI14

Computed at

2024-09-26 11:33:40.637000

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: agm009066074).

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 agm009066074
data_agm009066074
_cell_length_a     11.62221
_cell_length_b     11.62221
_cell_length_c     9.96912
_cell_angle_alpha  86.29424
_cell_angle_beta   86.29424
_cell_angle_gamma  107.88849
_cell_volume       1273.73664
_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
  K1 K 0.71666 0.28334 0.00000 1.00000
  K2 K 0.28334 0.71666 0.00000 1.00000
  Sm1 Sm 0.71062 0.00751 0.43026 1.00000
  Sm2 Sm 0.28938 0.99249 0.56974 1.00000
  Sm3 Sm 0.99249 0.28938 0.56974 1.00000
  Sm4 Sm 0.00751 0.71062 0.43026 1.00000
  Sm5 Sm 0.67505 0.67505 0.55895 1.00000
  Sm6 Sm 0.32495 0.32495 0.44105 1.00000
  Sm7 Sm 0.93840 0.93840 0.68114 1.00000
  Sm8 Sm 0.06160 0.06160 0.31886 1.00000
  Sm9 Sm 0.79333 0.79333 0.18782 1.00000
  Sm10 Sm 0.20667 0.20667 0.81218 1.00000
  Ru1 Ru 0.86164 0.86164 0.43294 1.00000
  Ru2 Ru 0.13836 0.13836 0.56706 1.00000
  I1 I 0.62011 0.95427 0.14282 1.00000
  I2 I 0.37989 0.04573 0.85718 1.00000
  I3 I 0.04573 0.37989 0.85718 1.00000
  I4 I 0.95427 0.62011 0.14282 1.00000
  I5 I 0.52510 0.18624 0.42026 1.00000
  I6 I 0.47490 0.81376 0.57974 1.00000
  I7 I 0.81376 0.47490 0.57974 1.00000
  I8 I 0.18624 0.52510 0.42026 1.00000
  I9 I 0.56538 0.56538 0.29168 1.00000
  I10 I 0.43462 0.43462 0.70832 1.00000
  I11 I 0.24943 0.89924 0.27352 1.00000
  I12 I 0.75057 0.10076 0.72648 1.00000
  I13 I 0.10076 0.75057 0.72648 1.00000
  I14 I 0.89924 0.24943 0.27352 1.00000
  I15 I 0.28377 0.28377 0.13220 1.00000
  I16 I 0.71623 0.71623 0.86780 1.00000
  I17 I 0.00000 0.00000 0.00000 1.00000
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