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H8Ir3Rh2

Alexandria ALEX

Alex-ID: agm006361682 · Space group: C2/m (#12)

Basic Information

Formula
H8Ir3Rh2
Alex-ID
agm006361682
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.79
ų
Cell a
5.4562
Å
Cell b
5.4562
Å
Cell c
4.9848
Å
α angle
77.41
°
β angle
77.41
°
γ angle
60.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H8Ir3Rh2
H
8.00 · 61.5%
Ir
3.00 · 23.1%
Rh
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1507
eV/atom
Formation energy
0.0947
eV/atom
Corrected total energy
-65.9724
eV
Raw total energy
-65.9723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8722
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_335_spg12

Decomposition

H2 Ir H8Rh3

Computed at

2024-02-25 02:26:08

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: agm006361682).

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 agm006361682
data_agm006361682
_cell_length_a     5.45622
_cell_length_b     5.45622
_cell_length_c     4.98478
_cell_angle_alpha  77.41460
_cell_angle_beta   77.41460
_cell_angle_gamma  60.33880
_cell_volume       124.79093
_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
  H1 H 0.43788 0.43788 0.34517 1.00000
  H2 H 0.56212 0.56212 0.65483 1.00000
  H3 H 0.80170 0.80170 0.12699 1.00000
  H4 H 0.19830 0.19830 0.87301 1.00000
  H5 H 0.32644 0.82247 0.14226 1.00000
  H6 H 0.82247 0.32644 0.14226 1.00000
  H7 H 0.17753 0.67356 0.85774 1.00000
  H8 H 0.67356 0.17753 0.85774 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.76830 0.23170 0.50000 1.00000
  Ir3 Ir 0.23170 0.76830 0.50000 1.00000
  Rh1 Rh 0.75721 0.75721 0.46485 1.00000
  Rh2 Rh 0.24279 0.24279 0.53515 1.00000
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