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KSm6RuI12

Alexandria ALEX

Alex-ID: agm022303370 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
KSm6RuI12
Alex-ID
agm022303370
Elements
4
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
858.00
ų
Cell a
9.9718
Å
Cell b
9.9718
Å
Cell c
9.9718
Å
α angle
105.47
°
β angle
105.47
°
γ angle
105.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSm6RuI12
K
1.00 · 5.0%
Sm
6.00 · 30.0%
Ru
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2742
eV/atom
Corrected total energy
-82.8045
eV
Raw total energy
-82.8045
eV

Electronic Structure

Indirect band gap
0.3445
eV
Direct band gap
0.3680
eV
DOS at Fermi level
1.0701
Total magnetisation
3.0810
μB

Additional Information

Prototype ID

ABC6D12_1_spg148

Decomposition

KSm6RuI12

Computed at

2024-09-26 10:43:25.490191

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: agm022303370).

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 agm022303370
data_agm022303370
_cell_length_a     9.97176
_cell_length_b     9.97176
_cell_length_c     9.97176
_cell_angle_alpha  105.46556
_cell_angle_beta   105.46556
_cell_angle_gamma  105.46556
_cell_volume       857.99634
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.51864 0.79684 0.59392 1.00000
  Sm2 Sm 0.40608 0.48136 0.20316 1.00000
  Sm3 Sm 0.79684 0.59392 0.51864 1.00000
  Sm4 Sm 0.59392 0.51864 0.79684 1.00000
  Sm5 Sm 0.48136 0.20316 0.40608 1.00000
  Sm6 Sm 0.20316 0.40608 0.48136 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  I1 I 0.85172 0.93471 0.61817 1.00000
  I2 I 0.06529 0.38183 0.14828 1.00000
  I3 I 0.27617 0.42211 0.82180 1.00000
  I4 I 0.38183 0.14828 0.06529 1.00000
  I5 I 0.93471 0.61817 0.85172 1.00000
  I6 I 0.82180 0.27617 0.42211 1.00000
  I7 I 0.14828 0.06529 0.38183 1.00000
  I8 I 0.72383 0.57789 0.17820 1.00000
  I9 I 0.61817 0.85172 0.93471 1.00000
  I10 I 0.57789 0.17820 0.72383 1.00000
  I11 I 0.17820 0.72383 0.57789 1.00000
  I12 I 0.42211 0.82180 0.27617 1.00000
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