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RbCoClF2

Alexandria ALEX

Alex-ID: agm005014488 · Space group: P2_1/m (#11)

Basic Information

Formula
RbCoClF2
Alex-ID
agm005014488
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
252.05
ų
Cell a
4.4094
Å
Cell b
7.4045
Å
Cell c
7.9812
Å
α angle
104.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCoClF2
Rb
2.00 · 20.0%
Co
2.00 · 20.0%
Cl
2.00 · 20.0%
F
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-2.2698
eV/atom
Corrected total energy
-47.0702
eV
Raw total energy
-43.3222
eV

Electronic Structure

Indirect band gap
2.7399
eV
Direct band gap
2.7451
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD2_1714_spg11

Decomposition

CoF2 RbCl

Computed at

2022-07-04 06:27:54.272032

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: agm005014488).

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 agm005014488
data_agm005014488
_cell_length_a     4.40938
_cell_length_b     7.40451
_cell_length_c     7.98122
_cell_angle_alpha  104.70510
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.04624
_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 0.75000 0.25584 0.64397 1.00000
  Rb2 Rb 0.25000 0.74416 0.35603 1.00000
  Co1 Co 0.25000 0.91519 0.85338 1.00000
  Co2 Co 0.75000 0.08481 0.14662 1.00000
  Cl1 Cl 0.75000 0.39725 0.24963 1.00000
  Cl2 Cl 0.25000 0.60275 0.75037 1.00000
  F1 F 0.75000 0.97104 0.89704 1.00000
  F2 F 0.25000 0.02896 0.10296 1.00000
  F3 F 0.25000 0.04361 0.67462 1.00000
  F4 F 0.75000 0.95639 0.32538 1.00000
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