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RbCoAsF6

Alexandria ALEX

Alex-ID: agm005097166 · Space group: P1 (#1)

Basic Information

Formula
RbCoAsF6
Alex-ID
agm005097166
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
160.88
ų
Cell a
5.5467
Å
Cell b
5.5870
Å
Cell c
5.8779
Å
α angle
89.22
°
β angle
90.27
°
γ angle
62.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCoAsF6
Rb
1.00 · 11.1%
Co
1.00 · 11.1%
As
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0764
eV/atom
Formation energy
-2.5422
eV/atom
Corrected total energy
-44.1437
eV
Raw total energy
-42.2697
eV

Electronic Structure

Indirect band gap
3.0149
eV
Direct band gap
3.0201
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0005
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

RbAsF4 CoF2

Computed at

2022-12-15 02:54:39.801677

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: agm005097166).

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 agm005097166
data_agm005097166
_cell_length_a     5.54674
_cell_length_b     5.58703
_cell_length_c     5.87785
_cell_angle_alpha  89.21503
_cell_angle_beta   90.27499
_cell_angle_gamma  62.04827
_cell_volume       160.87602
_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 0.00127 0.00018 0.01371 1.00000
  Co1 Co 0.67229 0.66967 0.50612 1.00000
  As1 As 0.33181 0.33240 0.50839 1.00000
  F1 F 0.99631 0.40869 0.30398 1.00000
  F2 F 0.38799 0.95482 0.69457 1.00000
  F3 F 0.65428 0.34969 0.67217 1.00000
  F4 F 0.99303 0.65984 0.67847 1.00000
  F5 F 0.38436 0.59086 0.31472 1.00000
  F6 F 0.57841 0.03390 0.30779 1.00000
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