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In3H2F5

Alexandria ALEX

Alex-ID: agm005604668 · Space group: C2/c (#15)

Basic Information

Formula
In3H2F5
Alex-ID
agm005604668
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
307.97
ų
Cell a
5.7563
Å
Cell b
8.5262
Å
Cell c
8.5265
Å
α angle
56.89
°
β angle
114.82
°
γ angle
114.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3H2F5
In
6.00 · 30.0%
H
4.00 · 20.0%
F
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
-1.8548
eV/atom
Corrected total energy
-80.8781
eV
Raw total energy
-80.8781
eV

Electronic Structure

Indirect band gap
1.7462
eV
Direct band gap
2.0007
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_250_spg15

Decomposition

InH7F2 In InF2

Computed at

2023-06-26 10:27:53.728578

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: agm005604668).

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 agm005604668
data_agm005604668
_cell_length_a     5.75627
_cell_length_b     8.52616
_cell_length_c     8.52649
_cell_angle_alpha  56.88539
_cell_angle_beta   114.82293
_cell_angle_gamma  114.82466
_cell_volume       307.96965
_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
  In1 In 0.40113 0.47976 0.83047 1.00000
  In2 In 0.90114 0.83048 0.47975 1.00000
  In3 In 0.59887 0.52024 0.16953 1.00000
  In4 In 0.09886 0.16952 0.52025 1.00000
  In5 In 0.25000 0.86423 0.13577 1.00000
  In6 In 0.75000 0.13577 0.86423 1.00000
  H1 H 0.97784 0.66035 0.13970 1.00000
  H2 H 0.47785 0.13974 0.66035 1.00000
  H3 H 0.02216 0.33965 0.86030 1.00000
  H4 H 0.52215 0.86026 0.33965 1.00000
  F1 F 0.50760 0.16900 0.99177 1.00000
  F2 F 0.00761 0.99176 0.16901 1.00000
  F3 F 0.49240 0.83100 0.00823 1.00000
  F4 F 0.99239 0.00824 0.83099 1.00000
  F5 F 0.76119 0.60707 0.73673 1.00000
  F6 F 0.23881 0.39293 0.26327 1.00000
  F7 F 0.75003 0.60352 0.39649 1.00000
  F8 F 0.24997 0.39648 0.60351 1.00000
  F9 F 0.73880 0.26325 0.39292 1.00000
  F10 F 0.26120 0.73675 0.60708 1.00000
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