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InFe(H3Ir)2

Alexandria ALEX

Alex-ID: agm007757706 · Space group: C2/c (#15)

Basic Information

Formula
InFe(H3Ir)2
Alex-ID
agm007757706
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
211.21
ų
Cell a
6.4785
Å
Cell b
6.4785
Å
Cell c
5.0620
Å
α angle
86.77
°
β angle
86.77
°
γ angle
94.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InFe(H3Ir)2
In
2.00 · 10.0%
Fe
2.00 · 10.0%
H
12.00 · 60.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1937
eV/atom
Formation energy
0.0648
eV/atom
Corrected total energy
-95.4893
eV
Raw total energy
-95.4893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
7.3949
Total magnetisation
6.7757
μB

Additional Information

Prototype ID

ABC2D6_2171_spg15

Decomposition

FeIr InH6Ir

Computed at

2024-03-05 14:52:20.354722

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: agm007757706).

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 agm007757706
data_agm007757706
_cell_length_a     6.47852
_cell_length_b     6.47852
_cell_length_c     5.06200
_cell_angle_alpha  86.76640
_cell_angle_beta   86.76640
_cell_angle_gamma  94.01533
_cell_volume       211.21072
_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 0.91961 0.08039 0.75000 1.00000
  In2 In 0.08039 0.91961 0.25000 1.00000
  Fe1 Fe 0.51277 0.48723 0.75000 1.00000
  Fe2 Fe 0.48723 0.51277 0.25000 1.00000
  H1 H 0.48128 0.97068 0.71543 1.00000
  H2 H 0.02932 0.51872 0.78457 1.00000
  H3 H 0.51872 0.02932 0.28457 1.00000
  H4 H 0.97068 0.48128 0.21543 1.00000
  H5 H 0.34549 0.21530 0.85069 1.00000
  H6 H 0.78470 0.65451 0.64931 1.00000
  H7 H 0.65451 0.78470 0.14931 1.00000
  H8 H 0.21530 0.34549 0.35069 1.00000
  H9 H 0.58356 0.32119 0.49003 1.00000
  H10 H 0.67881 0.41644 0.00997 1.00000
  H11 H 0.41644 0.67881 0.50997 1.00000
  H12 H 0.32119 0.58356 0.99003 1.00000
  Ir1 Ir 0.15513 0.35826 0.00042 1.00000
  Ir2 Ir 0.64174 0.84487 0.49958 1.00000
  Ir3 Ir 0.84487 0.64174 0.99958 1.00000
  Ir4 Ir 0.35826 0.15513 0.50042 1.00000
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