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In2FeH8

Alexandria ALEX

Alex-ID: agm006411468 · Space group: Cmmm (#65)

Basic Information

Formula
In2FeH8
Alex-ID
agm006411468
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
97.80
ų
Cell a
6.3004
Å
Cell b
6.3004
Å
Cell c
2.7741
Å
α angle
89.92
°
β angle
89.92
°
γ angle
62.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2FeH8
In
2.00 · 18.2%
Fe
1.00 · 9.1%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.3213
eV/atom
Formation energy
0.2901
eV/atom
Corrected total energy
-36.7287
eV
Raw total energy
-36.7287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2011
eV
DOS at Fermi level
0.7757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_295_spg12

Decomposition

InH10 FeH InH2

Computed at

2024-08-07 23:56:22.324799

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: agm006411468).

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 agm006411468
data_agm006411468
_cell_length_a     6.30043
_cell_length_b     6.30043
_cell_length_c     2.77405
_cell_angle_alpha  89.91541
_cell_angle_beta   89.91541
_cell_angle_gamma  62.63704
_cell_volume       97.79639
_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 0.33811 0.33811 0.99807 1.00000
  In2 In 0.66189 0.66189 0.00193 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.05266 0.72361 0.00054 1.00000
  H2 H 0.27639 0.94734 0.99946 1.00000
  H3 H 0.90752 0.90752 0.50079 1.00000
  H4 H 0.84230 0.15770 0.50000 1.00000
  H5 H 0.09248 0.09248 0.49921 1.00000
  H6 H 0.72361 0.05266 0.00054 1.00000
  H7 H 0.94734 0.27639 0.99946 1.00000
  H8 H 0.15770 0.84230 0.50000 1.00000
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