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InReH5

Alexandria ALEX

Alex-ID: agm005779784 · Space group: I-4m2 (#119)

Basic Information

Formula
InReH5
Alex-ID
agm005779784
Elements
3
Sites
7
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
63.04
ų
Cell a
3.7441
Å
Cell b
4.5103
Å
Cell c
4.5103
Å
α angle
79.98
°
β angle
65.48
°
γ angle
65.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InReH5
In
1.00 · 14.3%
Re
1.00 · 14.3%
H
5.00 · 71.4%

Energy & Stability

Energy above hull
0.3536
eV/atom
Formation energy
0.3063
eV/atom
Corrected total energy
-29.2722
eV
Raw total energy
-29.2722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
2.2254
Total magnetisation
0.4880
μB

Additional Information

Prototype ID

ABC5_356_spg44

Decomposition

Re8H InReH8 In

Computed at

2023-07-10 00:53:26.375117

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: agm005779784).

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 agm005779784
data_agm005779784
_cell_length_a     3.74405
_cell_length_b     4.51034
_cell_length_c     4.51034
_cell_angle_alpha  79.97690
_cell_angle_beta   65.47737
_cell_angle_gamma  65.47736
_cell_volume       63.04468
_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 0.79112 1.00000 0.00000 1.00000
  Re1 Re 0.53960 0.50000 0.50000 1.00000
  H1 H 0.97327 0.22884 0.22884 1.00000
  H2 H 0.03870 0.50000 0.50000 1.00000
  H3 H 0.43094 0.77116 0.77116 1.00000
  H4 H 0.37854 0.22766 0.77234 1.00000
  H5 H 0.37854 0.77234 0.22766 1.00000
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