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Fe2H7Ir2

Alexandria ALEX

Alex-ID: agm006359588 · Space group: C2/m (#12)

Basic Information

Formula
Fe2H7Ir2
Alex-ID
agm006359588
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
83.47
ų
Cell a
4.5385
Å
Cell b
4.5385
Å
Cell c
4.4709
Å
α angle
78.38
°
β angle
78.38
°
γ angle
105.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2H7Ir2
Fe
2.00 · 18.2%
H
7.00 · 63.6%
Ir
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2080
eV/atom
Formation energy
0.1781
eV/atom
Corrected total energy
-55.3660
eV
Raw total energy
-55.3660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
4.4116
Total magnetisation
6.2806
μB

Additional Information

Prototype ID

A2B2C7_1_spg12

Decomposition

FeH Fe3Ir8 H2

Computed at

2024-02-24 16:45:08

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: agm006359588).

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 agm006359588
data_agm006359588
_cell_length_a     4.53853
_cell_length_b     4.53853
_cell_length_c     4.47094
_cell_angle_alpha  78.37520
_cell_angle_beta   78.37520
_cell_angle_gamma  105.89176
_cell_volume       83.47464
_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
  Fe1 Fe 0.24241 0.24241 0.65431 1.00000
  Fe2 Fe 0.75759 0.75759 0.34569 1.00000
  H1 H 0.39190 0.95051 0.26269 1.00000
  H2 H 0.04949 0.60810 0.73731 1.00000
  H3 H 0.60810 0.04949 0.73731 1.00000
  H4 H 0.95051 0.39190 0.26269 1.00000
  H5 H 0.00000 0.00000 0.50000 1.00000
  H6 H 0.54017 0.54017 0.75681 1.00000
  H7 H 0.45983 0.45983 0.24319 1.00000
  Ir1 Ir 0.71953 0.28047 0.00000 1.00000
  Ir2 Ir 0.28047 0.71953 0.00000 1.00000
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