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RbMnSbF6

Alexandria ALEX

Alex-ID: agm005097201 · Space group: P3 (#143)

Basic Information

Formula
RbMnSbF6
Alex-ID
agm005097201
Elements
4
Sites
9
Space group
P3 (#143)
Crystal system
trigonal
Volume
168.83
ų
Cell a
5.9999
Å
Cell b
6.0011
Å
Cell c
5.4211
Å
α angle
90.03
°
β angle
89.91
°
γ angle
59.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMnSbF6
Rb
1.00 · 11.1%
Mn
1.00 · 11.1%
Sb
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
-2.8647
eV/atom
Corrected total energy
-48.5653
eV
Raw total energy
-46.8844
eV

Electronic Structure

Indirect band gap
4.1654
eV
Direct band gap
4.4818
eV
DOS at Fermi level
0.0000
Total magnetisation
4.9943
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

RbSbF4 MnF2

Computed at

2022-12-15 08:29:18.626124

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: agm005097201).

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 agm005097201
data_agm005097201
_cell_length_a     5.99987
_cell_length_b     6.00115
_cell_length_c     5.42107
_cell_angle_alpha  90.02556
_cell_angle_beta   89.91469
_cell_angle_gamma  59.87639
_cell_volume       168.82941
_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 0.00027 0.00002 0.95822 1.00000
  Mn1 Mn 0.66641 0.66658 0.50786 1.00000
  Sb1 Sb 0.33345 0.33346 0.45779 1.00000
  F1 F 0.96062 0.34919 0.32003 1.00000
  F2 F 0.40008 0.03408 0.70613 1.00000
  F3 F 0.56600 0.40044 0.70608 1.00000
  F4 F 0.03262 0.56718 0.70609 1.00000
  F5 F 0.35067 0.68991 0.31920 1.00000
  F6 F 0.68963 0.95919 0.31851 1.00000
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