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Rb4ScF8

Alexandria ALEX

Alex-ID: agm097764006 · Space group: P1 (#1)

Basic Information

Formula
Rb4ScF8
Alex-ID
agm097764006
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
348.85
ų
Cell a
6.4154
Å
Cell b
7.8252
Å
Cell c
8.0218
Å
α angle
119.20
°
β angle
96.38
°
γ angle
89.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4ScF8
Rb
4.00 · 30.8%
Sc
1.00 · 7.7%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1006
eV/atom
Formation energy
-3.1552
eV/atom
Corrected total energy
-62.5838
eV
Raw total energy
-62.5838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
22.6586
Total magnetisation
1.2063
μB

Additional Information

Prototype ID

AB4C8_647_spg1

Decomposition

RbF3 Rb3ScF6 RbF

Computed at

2025-06-15 11:10:24

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: agm097764006).

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 agm097764006
data_agm097764006
_cell_length_a     6.41543
_cell_length_b     7.82521
_cell_length_c     8.02178
_cell_angle_alpha  119.20216
_cell_angle_beta   96.38095
_cell_angle_gamma  89.55507
_cell_volume       348.84758
_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 0.99620 0.22651 0.99959 1.00000
  Rb2 Rb 0.00309 0.69262 0.00037 1.00000
  Rb3 Rb 0.25761 0.49353 0.52840 1.00000
  Rb4 Rb 0.74800 0.96528 0.47066 1.00000
  Sc1 Sc 0.49940 0.96447 0.99972 1.00000
  F1 F 0.60757 0.03947 0.81519 1.00000
  F2 F 0.58683 0.68240 0.83364 1.00000
  F3 F 0.97880 0.61524 0.30348 1.00000
  F4 F 0.78932 0.03457 0.15748 1.00000
  F5 F 0.20979 0.87710 0.84123 1.00000
  F6 F 0.02186 0.31302 0.69527 1.00000
  F7 F 0.39322 0.22973 0.17695 1.00000
  F8 F 0.40831 0.86607 0.17801 1.00000
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