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Rb3FeF3

Alexandria ALEX

Alex-ID: agm005260107 · Space group: P1 (#1)

Basic Information

Formula
Rb3FeF3
Alex-ID
agm005260107
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
385.96
ų
Cell a
6.6902
Å
Cell b
6.2838
Å
Cell c
10.7879
Å
α angle
76.52
°
β angle
77.62
°
γ angle
61.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3FeF3
Rb
6.00 · 42.9%
Fe
2.00 · 14.3%
F
6.00 · 42.9%

Energy & Stability

Energy above hull
0.4605
eV/atom
Formation energy
-2.0185
eV/atom
Corrected total energy
-59.5134
eV
Raw total energy
-54.0474
eV

Electronic Structure

Indirect band gap
0.7729
eV
Direct band gap
0.8787
eV
DOS at Fermi level
-0.1432
Total magnetisation
7.9933
μB

Additional Information

Prototype ID

AB3C3_505_spg1

Decomposition

Fe RbF

Computed at

2023-05-06 20:34:42.637852

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: agm005260107).

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 agm005260107
data_agm005260107
_cell_length_a     6.69019
_cell_length_b     6.28384
_cell_length_c     10.78789
_cell_angle_alpha  76.52323
_cell_angle_beta   77.62115
_cell_angle_gamma  61.84474
_cell_volume       385.95509
_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 0.42100 0.36863 0.84599 1.00000
  Rb2 Rb 0.80171 0.72141 0.78363 1.00000
  Rb3 Rb 0.90087 0.88740 0.40027 1.00000
  Rb4 Rb 0.28641 0.24671 0.20782 1.00000
  Rb5 Rb 0.17196 0.10934 0.61821 1.00000
  Rb6 Rb 0.65852 0.59594 0.15242 1.00000
  Fe1 Fe 0.05087 0.96888 0.00244 1.00000
  Fe2 Fe 0.52884 0.50269 0.50386 1.00000
  F1 F 0.58436 0.15644 0.60560 1.00000
  F2 F 0.02308 0.64864 0.00335 1.00000
  F3 F 0.19471 0.63468 0.62747 1.00000
  F4 F 0.87960 0.22595 0.85678 1.00000
  F5 F 0.74067 0.09841 0.14057 1.00000
  F6 F 0.36741 0.82488 0.38158 1.00000
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