Rb5Sc3F14
Alexandria ALEXAlex-ID: agm008192044 · Space group: P4/mnc (#128)
Basic Information
Formula
Rb5Sc3F14
Alex-ID
agm008192044
Elements
3
Sites
44
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
845.90
ų
Cell a
8.2046
Å
Cell b
8.2046
Å
Cell c
12.5663
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb5Sc3F14
Rb
10.00 · 22.7%
Sc
6.00 · 13.6%
F
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.7752
eV/atom
Corrected total energy
-253.5513
eV
Raw total energy
-253.5513
eV
Electronic Structure
Indirect band gap
6.2561
eV
Direct band gap
6.2898
eV
DOS at Fermi level
0.0000
Total magnetisation
0.6249
μB
Additional Information
Prototype ID
A3B5C14_0_spg94
Decomposition
Rb5Sc3F14
Computed at
2025-01-07 13:26:40
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: agm008192044).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008192044
data_agm008192044
_cell_length_a 8.20458
_cell_length_b 8.20458
_cell_length_c 12.56634
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 845.90481
_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 0.76674 0.26674 0.75000 1.00000
Rb2 Rb 0.73326 0.76674 0.75000 1.00000
Rb3 Rb 0.26674 0.23326 0.75000 1.00000
Rb4 Rb 0.23326 0.73326 0.75000 1.00000
Rb5 Rb 0.23326 0.73326 0.25000 1.00000
Rb6 Rb 0.26674 0.23326 0.25000 1.00000
Rb7 Rb 0.73326 0.76674 0.25000 1.00000
Rb8 Rb 0.76674 0.26674 0.25000 1.00000
Rb9 Rb 0.00000 0.00000 0.00000 1.00000
Rb10 Rb 0.50000 0.50000 0.50000 1.00000
Sc1 Sc 0.50000 0.00000 0.50000 1.00000
Sc2 Sc 0.00000 0.50000 0.50000 1.00000
Sc3 Sc 0.00000 0.50000 0.00000 1.00000
Sc4 Sc 0.50000 0.00000 0.00000 1.00000
Sc5 Sc 0.00000 0.00000 0.50000 1.00000
Sc6 Sc 0.50000 0.50000 0.00000 1.00000
F1 F 0.52172 0.17613 0.61179 1.00000
F2 F 0.47828 0.82387 0.61179 1.00000
F3 F 0.67613 0.02172 0.88821 1.00000
F4 F 0.17613 0.47828 0.61179 1.00000
F5 F 0.82387 0.52172 0.61179 1.00000
F6 F 0.97828 0.67613 0.88821 1.00000
F7 F 0.02172 0.32387 0.88821 1.00000
F8 F 0.32387 0.97828 0.88821 1.00000
F9 F 0.47828 0.82387 0.38821 1.00000
F10 F 0.52172 0.17613 0.38821 1.00000
F11 F 0.32387 0.97828 0.11179 1.00000
F12 F 0.82387 0.52172 0.38821 1.00000
F13 F 0.17613 0.47828 0.38821 1.00000
F14 F 0.02172 0.32387 0.11179 1.00000
F15 F 0.97828 0.67613 0.11179 1.00000
F16 F 0.67613 0.02172 0.11179 1.00000
F17 F 0.50000 0.50000 0.16050 1.00000
F18 F 0.00000 0.00000 0.33950 1.00000
F19 F 0.50000 0.50000 0.83950 1.00000
F20 F 0.00000 0.00000 0.66050 1.00000
F21 F 0.53633 0.74879 0.00000 1.00000
F22 F 0.25121 0.53633 0.00000 1.00000
F23 F 0.74879 0.46367 0.00000 1.00000
F24 F 0.03633 0.75121 0.50000 1.00000
F25 F 0.96367 0.24879 0.50000 1.00000
F26 F 0.46367 0.25121 0.00000 1.00000
F27 F 0.24879 0.03633 0.50000 1.00000
F28 F 0.75121 0.96367 0.50000 1.00000
