Navigation

HEAS Data Platform · Materials Science Database

InHOF2

Alexandria ALEX

Alex-ID: agm076744860 · Space group: P6_1 (#169)

Alexandria Database API

Basic Information

Formula
InHOF2
Alex-ID
agm076744860
Elements
4
Sites
30
Space group
P6_1 (#169)
Crystal system
hexagonal
Volume
352.45
ų
Cell a
5.1660
Å
Cell b
5.1664
Å
Cell c
15.2491
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InHOF2
In
6.00 · 20.0%
H
6.00 · 20.0%
O
6.00 · 20.0%
F
12.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2744
eV/atom
Corrected total energy
-151.0831
eV
Raw total energy
-146.8693
eV

Electronic Structure

Indirect band gap
2.5032
eV
Direct band gap
2.5836
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD2_2471_spg169

Decomposition

InHOF2

Computed at

2025-01-19 17:50:51

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: agm076744860).

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 agm076744860
data_agm076744860
_cell_length_a     5.16598
_cell_length_b     5.16643
_cell_length_c     15.24911
_cell_angle_alpha  90.00362
_cell_angle_beta   90.00376
_cell_angle_gamma  120.00470
_cell_volume       352.45075
_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 0.31270 0.64260 0.25052 1.00000
  In2 In 0.35737 0.67028 0.58387 1.00000
  In3 In 0.32997 0.68708 0.91720 1.00000
  In4 In 0.68725 0.35727 0.75054 1.00000
  In5 In 0.64265 0.32984 0.08385 1.00000
  In6 In 0.67018 0.31290 0.41721 1.00000
  H1 H 0.85451 0.04253 0.99264 1.00000
  H2 H 0.95781 0.81210 0.32602 1.00000
  H3 H 0.18720 0.14612 0.65963 1.00000
  H4 H 0.14582 0.95838 0.49284 1.00000
  H5 H 0.04171 0.18734 0.82619 1.00000
  H6 H 0.81170 0.85426 0.15925 1.00000
  O1 O 0.64950 0.99591 0.00526 1.00000
  O2 O 0.00398 0.65337 0.33857 1.00000
  O3 O 0.34683 0.35086 0.67191 1.00000
  O4 O 0.35069 0.00405 0.50523 1.00000
  O5 O 0.99600 0.34647 0.83860 1.00000
  O6 O 0.65328 0.64927 0.17189 1.00000
  F1 F 0.33074 0.32155 0.33650 1.00000
  F2 F 0.67891 0.00938 0.66982 1.00000
  F3 F 0.99091 0.66906 0.00316 1.00000
  F4 F 0.66954 0.67855 0.83653 1.00000
  F5 F 0.32150 0.99064 0.16978 1.00000
  F6 F 0.00928 0.33076 0.50317 1.00000
  F7 F 0.31191 0.33008 0.99823 1.00000
  F8 F 0.01849 0.68807 0.66504 1.00000
  F9 F 0.66963 0.98159 0.33163 1.00000
  F10 F 0.68810 0.66973 0.49834 1.00000
  F11 F 0.98148 0.31174 0.16496 1.00000
  F12 F 0.33036 0.01822 0.83161 1.00000
Get direct link