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RbCoF3

Alexandria ALEX

Alex-ID: agm005254852 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
RbCoF3
Alex-ID
agm005254852
Elements
3
Sites
30
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
458.31
ų
Cell a
6.0052
Å
Cell b
6.0052
Å
Cell c
14.6750
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCoF3
Rb
6.00 · 20.0%
Co
6.00 · 20.0%
F
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-2.6053
eV/atom
Corrected total energy
-152.2765
eV
Raw total energy
-141.0325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9071
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

ABC3_40_spg15

Decomposition

Rb3Co2F7 CoF2

Computed at

2022-12-13 02:26:30.612895

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: agm005254852).

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 agm005254852
data_agm005254852
_cell_length_a     6.00516
_cell_length_b     6.00516
_cell_length_c     14.67501
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       458.30899
_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 0.75000 1.00000
  Rb2 Rb 0.66667 0.33333 0.90339 1.00000
  Rb3 Rb 0.33333 0.66667 0.40339 1.00000
  Rb4 Rb 0.66667 0.33333 0.59661 1.00000
  Rb5 Rb 0.33333 0.66667 0.09661 1.00000
  Rb6 Rb 0.00000 0.00000 0.25000 1.00000
  Co1 Co 0.33333 0.66667 0.65331 1.00000
  Co2 Co 0.66667 0.33333 0.15331 1.00000
  Co3 Co 0.66667 0.33333 0.34669 1.00000
  Co4 Co 0.00000 0.00000 0.00000 1.00000
  Co5 Co 0.00000 0.00000 0.50000 1.00000
  Co6 Co 0.33333 0.66667 0.84669 1.00000
  F1 F 0.03609 0.51805 0.75000 1.00000
  F2 F 0.51805 0.48195 0.25000 1.00000
  F3 F 0.33094 0.16547 0.42017 1.00000
  F4 F 0.66906 0.83453 0.92017 1.00000
  F5 F 0.16547 0.33094 0.57983 1.00000
  F6 F 0.83453 0.66906 0.42017 1.00000
  F7 F 0.83453 0.66906 0.07983 1.00000
  F8 F 0.33094 0.16547 0.07983 1.00000
  F9 F 0.16547 0.83453 0.92017 1.00000
  F10 F 0.96391 0.48195 0.25000 1.00000
  F11 F 0.16547 0.83453 0.57983 1.00000
  F12 F 0.83453 0.16547 0.42017 1.00000
  F13 F 0.48195 0.96391 0.75000 1.00000
  F14 F 0.51805 0.03609 0.25000 1.00000
  F15 F 0.16547 0.33094 0.92017 1.00000
  F16 F 0.48195 0.51805 0.75000 1.00000
  F17 F 0.66906 0.83453 0.57983 1.00000
  F18 F 0.83453 0.16547 0.07983 1.00000
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