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RbMnHF6

Alexandria ALEX

Alex-ID: agm007659619 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbMnHF6
Alex-ID
agm007659619
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
137.19
ų
Cell a
4.7468
Å
Cell b
5.5302
Å
Cell c
5.8757
Å
α angle
85.76
°
β angle
116.53
°
γ angle
95.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMnHF6
Rb
1.00 · 11.1%
Mn
1.00 · 11.1%
H
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-2.5526
eV/atom
Corrected total energy
-44.8732
eV
Raw total energy
-43.1924
eV

Electronic Structure

Indirect band gap
2.5097
eV
Direct band gap
2.5097
eV
DOS at Fermi level
0.0000
Total magnetisation
2.9325
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

Rb2MnHF7 RbMn2H2F11

Computed at

2025-01-02 13:48:59

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: agm007659619).

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 agm007659619
data_agm007659619
_cell_length_a     4.74682
_cell_length_b     5.53016
_cell_length_c     5.87565
_cell_angle_alpha  85.76209
_cell_angle_beta   116.53147
_cell_angle_gamma  95.93770
_cell_volume       137.18988
_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 0.93790 0.98085 0.05195 1.00000
  Mn1 Mn 0.34282 0.51277 0.66103 1.00000
  H1 H 0.67113 0.44962 0.41356 1.00000
  F1 F 0.44034 0.36545 0.40746 1.00000
  F2 F 0.90682 0.53952 0.40775 1.00000
  F3 F 0.29053 0.66617 0.89496 1.00000
  F4 F 0.44767 0.80222 0.53699 1.00000
  F5 F 0.74455 0.47200 0.88200 1.00000
  F6 F 0.21828 0.21131 0.74411 1.00000
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