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RbMnBe2F8

Alexandria ALEX

Alex-ID: agm004882009 · Space group: R-3 (#148)

Basic Information

Formula
RbMnBe2F8
Alex-ID
agm004882009
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
167.72
ų
Cell a
4.8769
Å
Cell b
4.8769
Å
Cell c
8.6155
Å
α angle
73.56
°
β angle
73.56
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMnBe2F8
Rb
1.00 · 8.3%
Mn
1.00 · 8.3%
Be
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2069
eV/atom
Formation energy
-3.0633
eV/atom
Corrected total energy
-65.7134
eV
Raw total energy
-64.0326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7445
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D8_37_spg148

Decomposition

RbMnF4 BeF2

Computed at

2022-08-10 09:30:09.726436

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: agm004882009).

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 agm004882009
data_agm004882009
_cell_length_a     4.87694
_cell_length_b     4.87694
_cell_length_c     8.61552
_cell_angle_alpha  73.55873
_cell_angle_beta   73.55873
_cell_angle_gamma  60.00000
_cell_volume       167.71787
_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 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.26415 0.26415 0.20754 1.00000
  Be2 Be 0.73585 0.73585 0.79246 1.00000
  F1 F 0.20303 0.20303 0.39091 1.00000
  F2 F 0.61210 0.24339 0.13838 1.00000
  F3 F 0.79697 0.79697 0.60909 1.00000
  F4 F 0.00614 0.61210 0.13838 1.00000
  F5 F 0.99386 0.38790 0.86162 1.00000
  F6 F 0.24339 0.00614 0.13838 1.00000
  F7 F 0.75661 0.99386 0.86162 1.00000
  F8 F 0.38790 0.75661 0.86162 1.00000
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