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AcInF5

Alexandria ALEX

Alex-ID: agm003758992 · Space group: C2/c (#15)

Basic Information

Formula
AcInF5
Alex-ID
agm003758992
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
220.82
ų
Cell a
5.0751
Å
Cell b
5.0751
Å
Cell c
8.6847
Å
α angle
86.16
°
β angle
86.16
°
γ angle
82.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcInF5
Ac
2.00 · 14.3%
In
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2228
eV/atom
Formation energy
-3.4884
eV/atom
Corrected total energy
-76.7998
eV
Raw total energy
-76.7998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4416
eV
DOS at Fermi level
2.6834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_469_spg15

Decomposition

InF2 AcF3

Computed at

2022-04-19 16:40:40.530252

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: agm003758992).

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 agm003758992
data_agm003758992
_cell_length_a     5.07513
_cell_length_b     5.07513
_cell_length_c     8.68468
_cell_angle_alpha  86.16192
_cell_angle_beta   86.16192
_cell_angle_gamma  82.35169
_cell_volume       220.82189
_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
  Ac1 Ac 0.50441 0.49559 0.25000 1.00000
  Ac2 Ac 0.49559 0.50441 0.75000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  F1 F 0.99147 0.60822 0.16730 1.00000
  F2 F 0.24181 0.55115 0.50356 1.00000
  F3 F 0.60822 0.99147 0.66730 1.00000
  F4 F 0.88953 0.11047 0.25000 1.00000
  F5 F 0.44885 0.75819 0.99644 1.00000
  F6 F 0.55115 0.24181 0.00356 1.00000
  F7 F 0.11047 0.88953 0.75000 1.00000
  F8 F 0.39178 0.00853 0.33270 1.00000
  F9 F 0.75819 0.44885 0.49644 1.00000
  F10 F 0.00853 0.39178 0.83270 1.00000
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