H7Ir4Rh

Alexandria ALEX

Alex-ID: agm006535894 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

H7Ir4Rh

Alex-ID

agm006535894

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

222.73

Å³

Cell a

9.0460

Cell b

9.0460

Cell c

5.5286

α angle

90.00

β angle

90.00

γ angle

150.51

Composition

Element Composition (atomic fraction)

Composition Info

Formula

H7Ir4Rh

14.00 · 58.3%

8.00 · 33.3%

2.00 · 8.3%

Energy & Stability

Energy above hull

0.2216

eV/atom

Formation energy

0.1912

eV/atom

Corrected total energy

-126.3572

Raw total energy

-126.3572

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0347

DOS at Fermi level

12.4013

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C7_894_spg63

Decomposition

H2 Ir H8Rh3

Computed at

2024-02-29 10:28:39.504950

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: agm006535894).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006535894
data_agm006535894
_cell_length_a     9.04595
_cell_length_b     9.04595
_cell_length_c     5.52860
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.50588
_cell_volume       222.73283
_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 0.37109 0.37109 0.75000 1.00000
  H2 H 0.15482 0.50095 0.57223 1.00000
  H3 H 0.62891 0.62891 0.25000 1.00000
  H4 H 0.84518 0.49905 0.42777 1.00000
  H5 H 0.49905 0.84518 0.07223 1.00000
  H6 H 0.14656 0.74844 0.75000 1.00000
  H7 H 0.15482 0.50095 0.92777 1.00000
  H8 H 0.50095 0.15482 0.57223 1.00000
  H9 H 0.25156 0.85344 0.25000 1.00000
  H10 H 0.49905 0.84518 0.42777 1.00000
  H11 H 0.74844 0.14656 0.75000 1.00000
  H12 H 0.50095 0.15482 0.92777 1.00000
  H13 H 0.85344 0.25156 0.25000 1.00000
  H14 H 0.84518 0.49905 0.07223 1.00000
  Ir1 Ir 0.86548 0.13452 0.00000 1.00000
  Ir2 Ir 0.13452 0.86548 0.50000 1.00000
  Ir3 Ir 0.86548 0.13452 0.50000 1.00000
  Ir4 Ir 0.59803 0.40641 0.75000 1.00000
  Ir5 Ir 0.40641 0.59803 0.75000 1.00000
  Ir6 Ir 0.13452 0.86548 0.00000 1.00000
  Ir7 Ir 0.59359 0.40197 0.25000 1.00000
  Ir8 Ir 0.40197 0.59359 0.25000 1.00000
  Rh1 Rh 0.02188 0.02188 0.25000 1.00000
  Rh2 Rh 0.97812 0.97812 0.75000 1.00000

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