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In2FeH6Ir

Alexandria ALEX

Alex-ID: agm007435484 · Space group: C2/m (#12)

Basic Information

Formula
In2FeH6Ir
Alex-ID
agm007435484
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.74
ų
Cell a
6.4646
Å
Cell b
6.4646
Å
Cell c
8.6255
Å
α angle
32.08
°
β angle
32.08
°
γ angle
39.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2FeH6Ir
In
2.00 · 20.0%
Fe
1.00 · 10.0%
H
6.00 · 60.0%
Ir
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1749
eV/atom
Formation energy
0.0525
eV/atom
Corrected total energy
-41.7760
eV
Raw total energy
-41.7760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
3.7615
Total magnetisation
0.2950
μB

Additional Information

Prototype ID

ABC2D6_2274_spg1

Decomposition

In3Ir InH6Ir FeH In

Computed at

2024-02-09 01:37:10

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: agm007435484).

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 agm007435484
data_agm007435484
_cell_length_a     6.46461
_cell_length_b     6.46461
_cell_length_c     8.62550
_cell_angle_alpha  32.08163
_cell_angle_beta   32.08163
_cell_angle_gamma  39.39137
_cell_volume       99.74093
_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 0.31266 0.31266 0.06897 1.00000
  In2 In 0.68734 0.68734 0.93103 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.88650 0.31128 0.74187 1.00000
  H2 H 0.68872 0.11350 0.25813 1.00000
  H3 H 0.11350 0.68872 0.25813 1.00000
  H4 H 0.30721 0.30721 0.58410 1.00000
  H5 H 0.31128 0.88650 0.74187 1.00000
  H6 H 0.69279 0.69279 0.41590 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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