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Rb2MnOF5

Alexandria ALEX

Alex-ID: agm005285661 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Rb2MnOF5
Alex-ID
agm005285661
Elements
4
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
330.81
ų
Cell a
6.3297
Å
Cell b
6.3297
Å
Cell c
8.2722
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2MnOF5
Rb
4.00 · 22.2%
Mn
2.00 · 11.1%
O
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2838
eV/atom
Formation energy
-2.4334
eV/atom
Corrected total energy
-90.1330
eV
Raw total energy
-85.3667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
6.9936
Total magnetisation
10.8786
μB

Additional Information

Prototype ID

ABC2D5_424_spg65

Decomposition

Rb2MnF5 RbMnF4 Rb2MnF6 RbO12

Computed at

2023-05-07 19:46:19.072372

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: agm005285661).

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 agm005285661
data_agm005285661
_cell_length_a     6.32968
_cell_length_b     6.32968
_cell_length_c     8.27222
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  93.49486
_cell_volume       330.80890
_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 0.49966 0.00026 0.25000 1.00000
  Rb2 Rb 0.00026 0.49966 0.75000 1.00000
  Rb3 Rb 0.50034 0.99974 0.75000 1.00000
  Rb4 Rb 0.99974 0.50034 0.25000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  O1 O 0.49914 0.50086 0.25000 1.00000
  O2 O 0.50086 0.49914 0.75000 1.00000
  F1 F 0.00193 0.99807 0.25000 1.00000
  F2 F 0.99807 0.00193 0.75000 1.00000
  F3 F 0.78418 0.78418 0.50000 1.00000
  F4 F 0.78418 0.78418 0.00000 1.00000
  F5 F 0.21582 0.21582 0.50000 1.00000
  F6 F 0.21582 0.21582 0.00000 1.00000
  F7 F 0.79666 0.20334 0.49824 1.00000
  F8 F 0.20334 0.79666 0.50176 1.00000
  F9 F 0.79666 0.20334 0.00176 1.00000
  F10 F 0.20334 0.79666 0.99824 1.00000
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