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Re8H4Ir

Alexandria ALEX

Alex-ID: agm097960744 · Space group: Pm (#6)

Basic Information

Formula
Re8H4Ir
Alex-ID
agm097960744
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
143.78
ų
Cell a
2.8353
Å
Cell b
7.5514
Å
Cell c
7.6125
Å
α angle
61.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re8H4Ir
Re
8.00 · 61.5%
H
4.00 · 30.8%
Ir
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1785
eV/atom
Formation energy
0.1071
eV/atom
Corrected total energy
-120.0128
eV
Raw total energy
-120.0128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1607_spg8

Decomposition

Re8H Re3Ir H2

Computed at

2025-06-15 23:26:01

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: agm097960744).

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 agm097960744
data_agm097960744
_cell_length_a     2.83530
_cell_length_b     7.55139
_cell_length_c     7.61251
_cell_angle_alpha  61.90280
_cell_angle_beta   89.99983
_cell_angle_gamma  89.99987
_cell_volume       143.77920
_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
  Re1 Re 0.69230 0.33019 0.07360 1.00000
  Re2 Re 0.69233 0.64676 0.35225 1.00000
  Re3 Re 0.69233 0.65791 0.70290 1.00000
  Re4 Re 0.69228 0.02187 0.67503 1.00000
  Re5 Re 0.19230 0.95539 0.38009 1.00000
  Re6 Re 0.19226 0.33175 0.37664 1.00000
  Re7 Re 0.19229 0.29996 0.76130 1.00000
  Re8 Re 0.19229 0.67901 0.01490 1.00000
  H1 H 0.19226 0.96967 0.85430 1.00000
  H2 H 0.19238 0.48126 0.88182 1.00000
  H3 H 0.19238 0.49337 0.50434 1.00000
  H4 H 0.69231 0.13859 0.37603 1.00000
  Ir1 Ir 0.69229 0.99430 0.04679 1.00000
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