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RbMgMn2F8

Alexandria ALEX

Alex-ID: agm004882016 · Space group: P-3 (#147)

Basic Information

Formula
RbMgMn2F8
Alex-ID
agm004882016
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
189.05
ų
Cell a
5.4424
Å
Cell b
5.4424
Å
Cell c
7.3699
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMgMn2F8
Rb
1.00 · 8.3%
Mg
1.00 · 8.3%
Mn
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1867
eV/atom
Formation energy
-3.0031
eV/atom
Corrected total energy
-68.3025
eV
Raw total energy
-64.9408
eV

Electronic Structure

Indirect band gap
0.0488
eV
Direct band gap
0.0489
eV
DOS at Fermi level
5.1557
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

ABC2D8_24_spg164

Decomposition

RbMnF4 MgF2 MnF2

Computed at

2022-12-20 12:12:36.329840

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: agm004882016).

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 agm004882016
data_agm004882016
_cell_length_a     5.44239
_cell_length_b     5.44239
_cell_length_c     7.36992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       189.04806
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.66667 0.33333 0.38830 1.00000
  Mn2 Mn 0.33333 0.66667 0.61170 1.00000
  F1 F 0.33333 0.66667 0.86834 1.00000
  F2 F 0.29226 0.34289 0.37106 1.00000
  F3 F 0.65711 0.94936 0.37106 1.00000
  F4 F 0.66667 0.33333 0.13166 1.00000
  F5 F 0.34289 0.05064 0.62894 1.00000
  F6 F 0.70774 0.65711 0.62894 1.00000
  F7 F 0.94936 0.29226 0.62894 1.00000
  F8 F 0.05064 0.70774 0.37106 1.00000
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