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Rb5Mn2F12

Alexandria ALEX

Alex-ID: agm005670129 · Space group: C2/m (#12)

Basic Information

Formula
Rb5Mn2F12
Alex-ID
agm005670129
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
441.34
ų
Cell a
7.4618
Å
Cell b
8.0654
Å
Cell c
8.0654
Å
α angle
84.31
°
β angle
72.47
°
γ angle
72.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Mn2F12
Rb
5.00 · 26.3%
Mn
2.00 · 10.5%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1614
eV/atom
Formation energy
-2.7833
eV/atom
Corrected total energy
-93.1069
eV
Raw total energy
-89.7452
eV

Electronic Structure

Indirect band gap
0.3293
eV
Direct band gap
0.3305
eV
DOS at Fermi level
1.0719
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

A2B5C12_355_spg12

Decomposition

Rb3MnF6 Rb2MnF6

Computed at

2023-06-27 15:28:43.832695

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: agm005670129).

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 agm005670129
data_agm005670129
_cell_length_a     7.46177
_cell_length_b     8.06540
_cell_length_c     8.06540
_cell_angle_alpha  84.30698
_cell_angle_beta   72.47081
_cell_angle_gamma  72.47073
_cell_volume       441.34084
_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 0.08811 0.33760 0.33760 1.00000
  Rb2 Rb 0.63545 0.32207 0.32207 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Rb4 Rb 0.36455 0.67793 0.67793 1.00000
  Rb5 Rb 0.91189 0.66240 0.66240 1.00000
  Mn1 Mn 1.00000 0.85055 0.14945 1.00000
  Mn2 Mn 0.00000 0.14945 0.85055 1.00000
  F1 F 0.03275 0.09530 0.09530 1.00000
  F2 F 0.26974 0.04987 0.76491 1.00000
  F3 F 0.26974 0.76491 0.04987 1.00000
  F4 F 0.96847 0.14095 0.63175 1.00000
  F5 F 0.96847 0.63175 0.14095 1.00000
  F6 F 0.72658 0.51756 0.51756 1.00000
  F7 F 0.27342 0.48244 0.48244 1.00000
  F8 F 0.03153 0.85905 0.36825 1.00000
  F9 F 0.03153 0.36825 0.85905 1.00000
  F10 F 0.73026 0.95013 0.23509 1.00000
  F11 F 0.73026 0.23509 0.95013 1.00000
  F12 F 0.96725 0.90470 0.90470 1.00000
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