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AlNiF5

Alexandria ALEX

Alex-ID: agm005486125 · Space group: Immm (#71)

Basic Information

Formula
AlNiF5
Alex-ID
agm005486125
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
82.20
ų
Cell a
5.1707
Å
Cell b
5.1707
Å
Cell c
5.1707
Å
α angle
139.97
°
β angle
105.97
°
γ angle
87.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlNiF5
Al
1.00 · 14.3%
Ni
1.00 · 14.3%
F
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0540
eV/atom
Formation energy
-3.0811
eV/atom
Corrected total energy
-38.1998
eV
Raw total energy
-36.0358
eV

Electronic Structure

Indirect band gap
4.7019
eV
Direct band gap
4.7459
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0274
μB

Additional Information

Prototype ID

ABC5_522_spg71

Decomposition

NiF2 AlF3

Computed at

2023-03-17 23:22:07.608144

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: agm005486125).

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 agm005486125
data_agm005486125
_cell_length_a     5.17071
_cell_length_b     5.17071
_cell_length_c     5.17071
_cell_angle_alpha  139.96607
_cell_angle_beta   105.97357
_cell_angle_gamma  87.65839
_cell_volume       82.20368
_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 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  F1 F 0.79803 0.50000 0.29803 1.00000
  F2 F 0.20197 0.50000 0.70197 1.00000
  F3 F 0.74117 0.74117 0.00000 1.00000
  F4 F 0.25883 0.25883 0.00000 1.00000
  F5 F 0.50000 0.00000 0.50000 1.00000
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