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Al2Fe3F15

Alexandria ALEX

Alex-ID: agm005264883 · Space group: C2/m (#12)

Basic Information

Formula
Al2Fe3F15
Alex-ID
agm005264883
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.24
ų
Cell a
5.2263
Å
Cell b
5.2263
Å
Cell c
10.8345
Å
α angle
78.94
°
β angle
78.94
°
γ angle
72.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Fe3F15
Al
2.00 · 10.0%
Fe
3.00 · 15.0%
F
15.00 · 75.0%

Energy & Stability

Energy above hull
0.1821
eV/atom
Formation energy
-3.0392
eV/atom
Corrected total energy
-114.9719
eV
Raw total energy
-106.7729
eV

Electronic Structure

Indirect band gap
2.7547
eV
Direct band gap
2.7639
eV
DOS at Fermi level
0.0000
Total magnetisation
15.1433
μB

Additional Information

Prototype ID

A2B3C15_6_spg12

Decomposition

AlFeF6 FeF3

Computed at

2023-05-08 02:02:12.366901

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: agm005264883).

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 agm005264883
data_agm005264883
_cell_length_a     5.22630
_cell_length_b     5.22630
_cell_length_c     10.83452
_cell_angle_alpha  78.94445
_cell_angle_beta   78.94445
_cell_angle_gamma  72.56618
_cell_volume       274.23686
_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
  Al1 Al 0.35758 0.35758 0.15295 1.00000
  Al2 Al 0.64242 0.64242 0.84705 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.62389 0.62389 0.37393 1.00000
  Fe3 Fe 0.37611 0.37611 0.62607 1.00000
  F1 F 0.08601 0.67518 0.13245 1.00000
  F2 F 0.69881 0.30119 0.50000 1.00000
  F3 F 0.32482 0.91399 0.86755 1.00000
  F4 F 0.67518 0.08601 0.13245 1.00000
  F5 F 0.30119 0.69881 0.50000 1.00000
  F6 F 0.91399 0.32482 0.86755 1.00000
  F7 F 0.54725 0.54725 0.22627 1.00000
  F8 F 0.16883 0.16883 0.62083 1.00000
  F9 F 0.81538 0.81538 0.92334 1.00000
  F10 F 0.18462 0.18462 0.07666 1.00000
  F11 F 0.83117 0.83117 0.37917 1.00000
  F12 F 0.45275 0.45275 0.77373 1.00000
  F13 F 0.50000 0.50000 0.00000 1.00000
  F14 F 0.23462 0.23462 0.30442 1.00000
  F15 F 0.76538 0.76538 0.69558 1.00000
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