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HEAS Data Platform · Materials Science Database

RbBa2Fe2F9

Alexandria ALEX

Alex-ID: agm005243766 · Space group: R3m (#160)

Basic Information

Formula
RbBa2Fe2F9
Alex-ID
agm005243766
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
220.07
ų
Cell a
7.8754
Å
Cell b
7.8754
Å
Cell c
7.8754
Å
α angle
44.73
°
β angle
44.73
°
γ angle
44.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBa2Fe2F9
Rb
1.00 · 7.1%
Ba
2.00 · 14.3%
Fe
2.00 · 14.3%
F
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1797
eV/atom
Formation energy
-3.2227
eV/atom
Corrected total energy
-79.6410
eV
Raw total energy
-74.1750
eV

Electronic Structure

Indirect band gap
0.0286
eV
Direct band gap
0.0286
eV
DOS at Fermi level
11.2748
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C2D9_3_spg160

Decomposition

RbFeF3 BaF2 FeF2

Computed at

2023-05-06 15:24:17.278263

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: agm005243766).

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 agm005243766
data_agm005243766
_cell_length_a     7.87544
_cell_length_b     7.87544
_cell_length_c     7.87544
_cell_angle_alpha  44.73012
_cell_angle_beta   44.73012
_cell_angle_gamma  44.73012
_cell_volume       220.07140
_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 0.78671 0.78671 0.78671 1.00000
  Ba1 Ba 0.00053 0.00053 0.00053 1.00000
  Ba2 Ba 0.20637 0.20637 0.20637 1.00000
  Fe1 Fe 0.60871 0.60871 0.60871 1.00000
  Fe2 Fe 0.39557 0.39557 0.39557 1.00000
  F1 F 0.73475 0.21890 0.73475 1.00000
  F2 F 0.21890 0.73475 0.73475 1.00000
  F3 F 0.73475 0.73475 0.21890 1.00000
  F4 F 0.26498 0.78876 0.26498 1.00000
  F5 F 0.78876 0.26498 0.26498 1.00000
  F6 F 0.26498 0.26498 0.78876 1.00000
  F7 F 0.00789 0.49356 0.49356 1.00000
  F8 F 0.49356 0.49356 0.00789 1.00000
  F9 F 0.49356 0.00789 0.49356 1.00000
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