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RbMgCo2F8

Alexandria ALEX

Alex-ID: agm004882017 · Space group: P-1 (#2)

Basic Information

Formula
RbMgCo2F8
Alex-ID
agm004882017
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
185.79
ų
Cell a
4.8851
Å
Cell b
4.8609
Å
Cell c
7.8551
Å
α angle
91.98
°
β angle
90.22
°
γ angle
85.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMgCo2F8
Rb
1.00 · 8.3%
Mg
1.00 · 8.3%
Co
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0987
eV/atom
Formation energy
-2.7508
eV/atom
Corrected total energy
-61.1841
eV
Raw total energy
-57.4361
eV

Electronic Structure

Indirect band gap
0.5113
eV
Direct band gap
0.5119
eV
DOS at Fermi level
0.0544
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

ABC2D8_353_spg2

Decomposition

RbMgCoF6 CoF2

Computed at

2022-12-20 13:42:30.594287

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: agm004882017).

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 agm004882017
data_agm004882017
_cell_length_a     4.88505
_cell_length_b     4.86087
_cell_length_c     7.85506
_cell_angle_alpha  91.98354
_cell_angle_beta   90.22486
_cell_angle_gamma  85.31359
_cell_volume       185.78805
_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 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.48614 0.47787 0.81889 1.00000
  Co2 Co 0.51386 0.52213 0.18111 1.00000
  F1 F 0.18949 0.78032 0.17696 1.00000
  F2 F 0.69142 0.70828 0.98651 1.00000
  F3 F 0.78919 0.21236 0.18231 1.00000
  F4 F 0.81051 0.21968 0.82304 1.00000
  F5 F 0.30858 0.29172 0.01349 1.00000
  F6 F 0.21081 0.78764 0.81769 1.00000
  F7 F 0.62071 0.66500 0.38498 1.00000
  F8 F 0.37929 0.33500 0.61502 1.00000
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