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RbMnF8

Alexandria ALEX

Alex-ID: agm080881098 · Space group: Cm (#8)

Basic Information

Formula
RbMnF8
Alex-ID
agm080881098
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
197.79
ų
Cell a
6.3543
Å
Cell b
6.3926
Å
Cell c
6.7545
Å
α angle
61.82
°
β angle
61.02
°
γ angle
59.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMnF8
Rb
1.00 · 10.0%
Mn
1.00 · 10.0%
F
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-2.0220
eV/atom
Corrected total energy
-41.7220
eV
Raw total energy
-40.0412
eV

Electronic Structure

Indirect band gap
0.4766
eV
Direct band gap
0.5064
eV
DOS at Fermi level
-0.8521
Total magnetisation
2.1251
μB

Additional Information

Prototype ID

ABC8_365_spg8

Decomposition

RbF8 Rb2MnF6 RbMn8F33

Computed at

2025-02-26 22:21:58

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: agm080881098).

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 agm080881098
data_agm080881098
_cell_length_a     6.35433
_cell_length_b     6.39259
_cell_length_c     6.75449
_cell_angle_alpha  61.82062
_cell_angle_beta   61.01631
_cell_angle_gamma  59.83806
_cell_volume       197.79332
_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 0.25372 0.55232 0.43899 1.00000
  Mn1 Mn 0.75847 0.04768 0.94381 1.00000
  F1 F 0.87872 0.28964 0.34915 1.00000
  F2 F 0.56051 0.26066 0.12089 1.00000
  F3 F 0.06062 0.31706 0.11239 1.00000
  F4 F 0.94887 0.85072 0.13741 1.00000
  F5 F 0.95636 0.83839 0.76279 1.00000
  F6 F 0.56556 0.24723 0.74862 1.00000
  F7 F 0.54992 0.86673 0.12225 1.00000
  F8 F 0.96724 0.22958 0.76370 1.00000
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