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H7Ir2Rh

Alexandria ALEX

Alex-ID: agm006201563 · Space group: P-1 (#2)

Basic Information

Formula
H7Ir2Rh
Alex-ID
agm006201563
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
82.66
ų
Cell a
4.6453
Å
Cell b
5.7988
Å
Cell c
4.6790
Å
α angle
54.16
°
β angle
59.49
°
γ angle
57.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7Ir2Rh
H
7.00 · 70.0%
Ir
2.00 · 20.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1240
eV/atom
Formation energy
0.0877
eV/atom
Corrected total energy
-46.8749
eV
Raw total energy
-46.8749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0842
eV
DOS at Fermi level
3.1353
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

H2 Ir H8Rh3

Computed at

2023-12-02 19:46:14

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: agm006201563).

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 agm006201563
data_agm006201563
_cell_length_a     4.64530
_cell_length_b     5.79884
_cell_length_c     4.67899
_cell_angle_alpha  54.16264
_cell_angle_beta   59.49220
_cell_angle_gamma  57.48793
_cell_volume       82.66061
_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 0.50000 0.50000 0.50000 1.00000
  H2 H 0.97813 0.23256 0.35907 1.00000
  H3 H 0.61308 0.27716 0.16757 1.00000
  H4 H 0.38692 0.72284 0.83243 1.00000
  H5 H 0.82667 0.70213 0.29438 1.00000
  H6 H 0.17333 0.29787 0.70562 1.00000
  H7 H 0.02187 0.76744 0.64093 1.00000
  Ir1 Ir 0.62367 0.11198 0.60988 1.00000
  Ir2 Ir 0.37633 0.88802 0.39012 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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