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Rb2Cr3FeF12

Alexandria ALEX

Alex-ID: agm030332432 · Space group: P-1 (#2)

Basic Information

Formula
Rb2Cr3FeF12
Alex-ID
agm030332432
Elements
4
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
291.03
ų
Cell a
7.3207
Å
Cell b
7.3584
Å
Cell c
7.6132
Å
α angle
60.06
°
β angle
59.95
°
γ angle
60.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cr3FeF12
Rb
2.00 · 11.1%
Cr
3.00 · 16.7%
Fe
1.00 · 5.6%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1039
eV/atom
Formation energy
-2.9016
eV/atom
Corrected total energy
-108.5426
eV
Raw total energy
-99.7706
eV

Electronic Structure

Indirect band gap
0.8096
eV
Direct band gap
0.8326
eV
DOS at Fermi level
-0.1513
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Rb2CrF5 RbCr3F9 RbCrFeF6 CrF2

Computed at

2025-03-18 13:10:55

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: agm030332432).

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 agm030332432
data_agm030332432
_cell_length_a     7.32068
_cell_length_b     7.35837
_cell_length_c     7.61320
_cell_angle_alpha  60.05838
_cell_angle_beta   59.95487
_cell_angle_gamma  60.46584
_cell_volume       291.02784
_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 0.88566 0.36975 0.36220 1.00000
  Rb2 Rb 0.11434 0.63025 0.63780 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  F1 F 0.57975 0.69531 0.70054 1.00000
  F2 F 0.17063 0.07884 0.08174 1.00000
  F3 F 0.18612 0.66940 0.06526 1.00000
  F4 F 0.58273 0.10367 0.62973 1.00000
  F5 F 0.18972 0.08565 0.68034 1.00000
  F6 F 0.55555 0.66426 0.09370 1.00000
  F7 F 0.42025 0.30469 0.29946 1.00000
  F8 F 0.82937 0.92116 0.91826 1.00000
  F9 F 0.81388 0.33060 0.93474 1.00000
  F10 F 0.41727 0.89633 0.37027 1.00000
  F11 F 0.81028 0.91435 0.31966 1.00000
  F12 F 0.44445 0.33574 0.90630 1.00000
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