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KRb2ScCl6

Alexandria ALEX

Alex-ID: agm017689608 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
KRb2ScCl6
Alex-ID
agm017689608
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
645.51
ų
Cell a
7.5733
Å
Cell b
7.8630
Å
Cell c
13.2093
Å
α angle
90.00
°
β angle
124.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2ScCl6
K
2.00 · 10.0%
Rb
4.00 · 20.0%
Sc
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-2.4270
eV/atom
Corrected total energy
-82.3233
eV
Raw total energy
-82.3233
eV

Electronic Structure

Indirect band gap
4.1120
eV
Direct band gap
4.1534
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

Rb3ScCl6 K3ScCl6

Computed at

2024-12-17 02:19:53

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: agm017689608).

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 agm017689608
data_agm017689608
_cell_length_a     7.57334
_cell_length_b     7.86301
_cell_length_c     13.20925
_cell_angle_alpha  90.00000
_cell_angle_beta   124.85192
_cell_angle_gamma  90.00000
_cell_volume       645.50986
_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
  K2 K 0.00000 0.50000 0.50000 1.00000
  Rb1 Rb 0.73171 0.93881 0.25013 1.00000
  Rb2 Rb 0.73171 0.56119 0.75013 1.00000
  Rb3 Rb 0.26829 0.06119 0.74987 1.00000
  Rb4 Rb 0.26829 0.43881 0.24987 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.27393 0.67855 0.04246 1.00000
  Cl2 Cl 0.27393 0.82145 0.54246 1.00000
  Cl3 Cl 0.72607 0.32145 0.95754 1.00000
  Cl4 Cl 0.72607 0.17855 0.45754 1.00000
  Cl5 Cl 0.62345 0.73434 0.45043 1.00000
  Cl6 Cl 0.62345 0.76566 0.95043 1.00000
  Cl7 Cl 0.37655 0.26566 0.54957 1.00000
  Cl8 Cl 0.37655 0.23434 0.04957 1.00000
  Cl9 Cl 0.81050 0.52630 0.22228 1.00000
  Cl10 Cl 0.81050 0.97370 0.72228 1.00000
  Cl11 Cl 0.18950 0.47370 0.77772 1.00000
  Cl12 Cl 0.18950 0.02630 0.27772 1.00000
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