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RbSmScI6

Alexandria ALEX

Alex-ID: agm005089989 · Space group: P-31c (#163)

Basic Information

Formula
RbSmScI6
Alex-ID
agm005089989
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
878.78
ų
Cell a
7.7335
Å
Cell b
7.7335
Å
Cell c
16.9665
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSmScI6
Rb
2.00 · 11.1%
Sm
2.00 · 11.1%
Sc
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-1.3005
eV/atom
Corrected total energy
-66.0555
eV
Raw total energy
-66.0555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0384
eV
DOS at Fermi level
12.6769
Total magnetisation
2.0804
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

Rb3SmI6 SmI3 Sc2I3 ScI3

Computed at

2022-08-10 01:20:02.461030

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: agm005089989).

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 agm005089989
data_agm005089989
_cell_length_a     7.73354
_cell_length_b     7.73354
_cell_length_c     16.96651
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       878.77892
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.66667 0.33333 0.25000 1.00000
  Sm2 Sm 0.33333 0.66667 0.75000 1.00000
  Sc1 Sc 0.33333 0.66667 0.25000 1.00000
  Sc2 Sc 0.66667 0.33333 0.75000 1.00000
  I1 I 0.63127 0.64456 0.14533 1.00000
  I2 I 0.01329 0.36872 0.14533 1.00000
  I3 I 0.36873 0.01329 0.64533 1.00000
  I4 I 0.98671 0.63128 0.85467 1.00000
  I5 I 0.35544 0.36872 0.35467 1.00000
  I6 I 0.01329 0.64456 0.35467 1.00000
  I7 I 0.64456 0.01329 0.85467 1.00000
  I8 I 0.63127 0.98671 0.35467 1.00000
  I9 I 0.98671 0.35544 0.64533 1.00000
  I10 I 0.35544 0.98671 0.14533 1.00000
  I11 I 0.64456 0.63128 0.64533 1.00000
  I12 I 0.36873 0.35544 0.85467 1.00000
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