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CsRb2CoF5

Alexandria ALEX

Alex-ID: agm005176085 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
CsRb2CoF5
Alex-ID
agm005176085
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
383.40
ų
Cell a
7.7725
Å
Cell b
7.7725
Å
Cell c
8.3954
Å
α angle
117.57
°
β angle
117.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb2CoF5
Cs
2.00 · 11.1%
Rb
4.00 · 22.2%
Co
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-2.7593
eV/atom
Corrected total energy
-83.7042
eV
Raw total energy
-79.9562
eV

Electronic Structure

Indirect band gap
3.3605
eV
Direct band gap
3.3628
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Rb2CoF4 CsF

Computed at

2023-01-20 12:17:47.474205

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: agm005176085).

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 agm005176085
data_agm005176085
_cell_length_a     7.77250
_cell_length_b     7.77250
_cell_length_c     8.39537
_cell_angle_alpha  117.57464
_cell_angle_beta   117.57464
_cell_angle_gamma  90.00000
_cell_volume       383.39530
_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
  Cs1 Cs 0.25000 0.25000 0.50000 1.00000
  Cs2 Cs 0.75000 0.75000 0.50000 1.00000
  Rb1 Rb 0.17967 0.32033 0.00000 1.00000
  Rb2 Rb 0.67967 0.17967 0.00000 1.00000
  Rb3 Rb 0.32033 0.82033 1.00000 1.00000
  Rb4 Rb 0.82033 0.67967 0.00000 1.00000
  Co1 Co 0.25000 0.75000 0.50000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
  F1 F 0.01769 0.51769 0.30401 1.00000
  F2 F 0.71368 0.21368 0.69599 1.00000
  F3 F 0.98231 0.48231 0.69599 1.00000
  F4 F 0.21368 0.98231 0.69599 1.00000
  F5 F 0.48231 0.71368 0.69599 1.00000
  F6 F 0.78632 0.01769 0.30401 1.00000
  F7 F 0.51769 0.28632 0.30401 1.00000
  F8 F 0.28632 0.78632 0.30401 1.00000
  F9 F 0.50000 0.50000 0.00000 1.00000
  F10 F 0.00000 0.00000 0.00000 1.00000
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