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RbCoF5

Alexandria ALEX

Alex-ID: agm013207319 · Space group: Imma (#74)

Basic Information

Formula
RbCoF5
Alex-ID
agm013207319
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
238.46
ų
Cell a
6.7673
Å
Cell b
6.7673
Å
Cell c
6.7673
Å
α angle
110.65
°
β angle
109.61
°
γ angle
108.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCoF5
Rb
2.00 · 14.3%
Co
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-2.3135
eV/atom
Corrected total energy
-62.7770
eV
Raw total energy
-59.0290
eV

Electronic Structure

Indirect band gap
0.5109
eV
Direct band gap
0.5333
eV
DOS at Fermi level
-0.0365
Total magnetisation
5.9952
μB

Additional Information

Prototype ID

ABC5_330_spg15

Decomposition

Rb2CoF6 CoF3 RbCoF6

Computed at

2024-05-29 02:00:32.731048

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: agm013207319).

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 agm013207319
data_agm013207319
_cell_length_a     6.76731
_cell_length_b     6.76731
_cell_length_c     6.76731
_cell_angle_alpha  110.65099
_cell_angle_beta   109.61434
_cell_angle_gamma  108.15798
_cell_volume       238.46151
_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 0.25000 0.54124 0.29124 1.00000
  Rb2 Rb 0.75000 0.45876 0.70876 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  F1 F 0.22355 0.22355 0.50000 1.00000
  F2 F 0.44901 0.22669 0.17570 1.00000
  F3 F 0.72355 0.22355 0.00000 1.00000
  F4 F 0.25000 0.92640 0.67640 1.00000
  F5 F 0.05099 0.22669 0.77768 1.00000
  F6 F 0.94901 0.77331 0.22232 1.00000
  F7 F 0.75000 0.07360 0.32360 1.00000
  F8 F 0.27645 0.77645 0.00000 1.00000
  F9 F 0.55099 0.77331 0.82430 1.00000
  F10 F 0.77645 0.77645 0.50000 1.00000
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