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Rb4Mg3FeF12

Alexandria ALEX

Alex-ID: agm044372010 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Rb4Mg3FeF12
Alex-ID
agm044372010
Elements
4
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
286.36
ų
Cell a
7.1920
Å
Cell b
7.1920
Å
Cell c
7.1920
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Mg3FeF12
Rb
4.00 · 20.0%
Mg
3.00 · 15.0%
Fe
1.00 · 5.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0743
eV/atom
Formation energy
-3.2905
eV/atom
Corrected total energy
-99.9725
eV
Raw total energy
-97.2395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7628
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB3C4D12_0_spg155

Decomposition

RbFeF3 RbMgF3

Computed at

2025-02-02 01:01:48

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: agm044372010).

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 agm044372010
data_agm044372010
_cell_length_a     7.19196
_cell_length_b     7.19196
_cell_length_c     7.19196
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       286.36470
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.50000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  F1 F 0.50000 0.75000 0.25000 1.00000
  F2 F 0.00000 0.74462 0.74462 1.00000
  F3 F 0.00000 0.25538 0.25538 1.00000
  F4 F 0.50000 0.25000 0.75000 1.00000
  F5 F 0.74462 0.00000 0.74462 1.00000
  F6 F 0.25538 0.00000 0.25538 1.00000
  F7 F 0.25000 0.50000 0.75000 1.00000
  F8 F 0.75000 0.50000 0.25000 1.00000
  F9 F 0.25000 0.75000 0.50000 1.00000
  F10 F 0.74462 0.74462 0.00000 1.00000
  F11 F 0.75000 0.25000 0.50000 1.00000
  F12 F 0.25538 0.25538 0.00000 1.00000
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