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Rb5Sc2F12

Alexandria ALEX

Alex-ID: agm005670090 · Space group: C2/m (#12)

Basic Information

Formula
Rb5Sc2F12
Alex-ID
agm005670090
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.75
ų
Cell a
6.5431
Å
Cell b
8.2214
Å
Cell c
9.0084
Å
α angle
105.31
°
β angle
90.00
°
γ angle
113.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Sc2F12
Rb
5.00 · 26.3%
Sc
2.00 · 10.5%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0906
eV/atom
Formation energy
-3.3900
eV/atom
Corrected total energy
-98.9574
eV
Raw total energy
-98.9574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
10.0783
Total magnetisation
1.0708
μB

Additional Information

Prototype ID

A2B5C12_285_spg12

Decomposition

RbF3 Rb2ScF5 Rb3ScF6

Computed at

2023-06-23 06:40:20.024747

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: agm005670090).

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 agm005670090
data_agm005670090
_cell_length_a     6.54306
_cell_length_b     8.22138
_cell_length_c     9.00838
_cell_angle_alpha  105.31335
_cell_angle_beta   90.00000
_cell_angle_gamma  113.44881
_cell_volume       425.74985
_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 0.30600 0.61199 0.64026 1.00000
  Rb2 Rb 0.29734 0.59467 0.15487 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.70266 0.40533 0.84513 1.00000
  Rb5 Rb 0.69400 0.38801 0.35974 1.00000
  Sc1 Sc 0.75202 1.00000 1.00000 1.00000
  Sc2 Sc 0.24798 0.00000 0.00000 1.00000
  F1 F 0.00034 0.00067 0.14645 1.00000
  F2 F 0.12017 0.72683 0.93342 1.00000
  F3 F 0.60666 0.72683 0.93342 1.00000
  F4 F 0.10550 0.69470 0.41619 1.00000
  F5 F 0.58919 0.69470 0.41619 1.00000
  F6 F 0.50072 0.00145 0.85440 1.00000
  F7 F 0.49928 0.99855 0.14560 1.00000
  F8 F 0.89450 0.30530 0.58381 1.00000
  F9 F 0.41081 0.30530 0.58381 1.00000
  F10 F 0.87983 0.27317 0.06658 1.00000
  F11 F 0.39334 0.27317 0.06658 1.00000
  F12 F 0.99966 0.99933 0.85355 1.00000
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