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InH2F

Alexandria ALEX

Alex-ID: agm005708090 · Space group: P1 (#1)

Basic Information

Formula
InH2F
Alex-ID
agm005708090
Elements
3
Sites
4
Space group
P1 (#1)
Crystal system
triclinic
Volume
80.84
ų
Cell a
3.6202
Å
Cell b
3.6382
Å
Cell c
8.7641
Å
α angle
118.92
°
β angle
93.34
°
γ angle
119.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InH2F
In
1.00 · 25.0%
H
2.00 · 50.0%
F
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
-0.9552
eV/atom
Corrected total energy
-14.4906
eV
Raw total energy
-14.4906
eV

Electronic Structure

Indirect band gap
1.7923
eV
Direct band gap
2.1609
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_650_spg8

Decomposition

InH7F2 In InF2

Computed at

2023-07-09 22:19:26.108694

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: agm005708090).

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 agm005708090
data_agm005708090
_cell_length_a     3.62025
_cell_length_b     3.63815
_cell_length_c     8.76409
_cell_angle_alpha  118.92483
_cell_angle_beta   93.34293
_cell_angle_gamma  119.62405
_cell_volume       80.83937
_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 0.47539 0.51732 0.95639 1.00000
  H1 H 0.60513 0.64323 0.45589 1.00000
  H2 H 0.67737 0.66570 0.38020 1.00000
  F1 F 0.64761 0.90622 0.78773 1.00000
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