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InReH4

Alexandria ALEX

Alex-ID: agm007369729 · Space group: C2/c (#15)

Basic Information

Formula
InReH4
Alex-ID
agm007369729
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
104.18
ų
Cell a
5.0275
Å
Cell b
5.0275
Å
Cell c
5.1318
Å
α angle
82.94
°
β angle
82.94
°
γ angle
54.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InReH4
In
2.00 · 16.7%
Re
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3113
eV/atom
Formation energy
0.2669
eV/atom
Corrected total energy
-53.1504
eV
Raw total energy
-53.1504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1159
eV
DOS at Fermi level
1.0160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_594_spg1

Decomposition

Re8H InReH8 In

Computed at

2024-08-14 01:43:06.809654

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: agm007369729).

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 agm007369729
data_agm007369729
_cell_length_a     5.02747
_cell_length_b     5.02747
_cell_length_c     5.13178
_cell_angle_alpha  82.94182
_cell_angle_beta   82.94182
_cell_angle_gamma  54.18636
_cell_volume       104.17657
_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 0.66349 0.33651 0.25000 1.00000
  In2 In 0.33651 0.66349 0.75000 1.00000
  Re1 Re 0.50000 0.00000 0.00000 1.00000
  Re2 Re 0.00000 0.50000 0.50000 1.00000
  H1 H 0.88646 0.68603 0.16082 1.00000
  H2 H 0.31397 0.11354 0.33918 1.00000
  H3 H 0.11354 0.31397 0.83918 1.00000
  H4 H 0.68603 0.88646 0.66082 1.00000
  H5 H 0.89732 0.22625 0.60004 1.00000
  H6 H 0.77375 0.10268 0.89996 1.00000
  H7 H 0.10268 0.77375 0.39996 1.00000
  H8 H 0.22625 0.89732 0.10004 1.00000
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