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Ir7Rh3

Alexandria ALEX

Alex-ID: agm007802628 · Space group: Amm2 (#38)

Basic Information

Formula
Ir7Rh3
Alex-ID
agm007802628
Elements
2
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
144.17
ų
Cell a
9.8827
Å
Cell b
9.8827
Å
Cell c
3.8562
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir7Rh3
Ir
7.00 · 70.0%
Rh
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.0167
eV/atom
Corrected total energy
-84.2487
eV
Raw total energy
-84.2487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
10.6905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_69_spg38

Decomposition

Ir5Rh2 Ir4Rh3

Computed at

2024-05-15 12:25:51.645351

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: agm007802628).

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 agm007802628
data_agm007802628
_cell_length_a     9.88275
_cell_length_b     9.88275
_cell_length_c     3.85615
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.49346
_cell_volume       144.16814
_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
  Ir1 Ir 0.79964 0.20036 0.00000 1.00000
  Ir2 Ir 0.70086 0.29914 0.50000 1.00000
  Ir3 Ir 0.49963 0.50037 0.50000 1.00000
  Ir4 Ir 0.40044 0.59956 0.00000 1.00000
  Ir5 Ir 0.29996 0.70004 0.50000 1.00000
  Ir6 Ir 0.19934 0.80066 0.00000 1.00000
  Ir7 Ir 0.09971 0.90029 0.50000 1.00000
  Rh1 Rh 0.00024 0.99976 0.00000 1.00000
  Rh2 Rh 0.89941 0.10059 0.50000 1.00000
  Rh3 Rh 0.60022 0.39978 0.00000 1.00000
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