Navigation

HEAS Data Platform · Materials Science Database

Rb2Sc3AgF12

Alexandria ALEX

Alex-ID: agm004497005 · Space group: R-3m (#166)

Basic Information

Formula
Rb2Sc3AgF12
Alex-ID
agm004497005
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
327.86
ų
Cell a
7.6115
Å
Cell b
7.6115
Å
Cell c
7.6115
Å
α angle
62.31
°
β angle
62.31
°
γ angle
62.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Sc3AgF12
Rb
2.00 · 11.1%
Sc
3.00 · 16.7%
Ag
1.00 · 5.6%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-3.6889
eV/atom
Corrected total energy
-107.2273
eV
Raw total energy
-107.2273
eV

Electronic Structure

Indirect band gap
3.5101
eV
Direct band gap
3.5941
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1324
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

RbScF4 ScF3 AgF

Computed at

2022-06-20 02:08:35.753169

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: agm004497005).

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 agm004497005
data_agm004497005
_cell_length_a     7.61147
_cell_length_b     7.61147
_cell_length_c     7.61147
_cell_angle_alpha  62.30591
_cell_angle_beta   62.30591
_cell_angle_gamma  62.30591
_cell_volume       327.85683
_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 0.62959 0.62959 0.62959 1.00000
  Rb2 Rb 0.37041 0.37041 0.37041 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  F1 F 0.29035 0.29035 0.91224 1.00000
  F2 F 0.88720 0.88720 0.39992 1.00000
  F3 F 0.39992 0.88720 0.88720 1.00000
  F4 F 0.91224 0.29035 0.29035 1.00000
  F5 F 0.88720 0.39992 0.88720 1.00000
  F6 F 0.29035 0.91224 0.29035 1.00000
  F7 F 0.70965 0.70965 0.08776 1.00000
  F8 F 0.11280 0.11280 0.60008 1.00000
  F9 F 0.60008 0.11280 0.11280 1.00000
  F10 F 0.08776 0.70965 0.70965 1.00000
  F11 F 0.11280 0.60008 0.11280 1.00000
  F12 F 0.70965 0.08776 0.70965 1.00000
Get direct link