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Ir3Rh7

Alexandria ALEX

Alex-ID: agm048303592 · Space group: P-1 (#2)

Basic Information

Formula
Ir3Rh7
Alex-ID
agm048303592
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
142.63
ų
Cell a
4.7150
Å
Cell b
4.7161
Å
Cell c
7.2004
Å
α angle
70.86
°
β angle
109.08
°
γ angle
99.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir3Rh7
Ir
3.00 · 30.0%
Rh
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.0120
eV/atom
Corrected total energy
-78.1629
eV
Raw total energy
-78.1629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
10.7865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_348_spg2

Decomposition

Ir3Rh4 Ir2Rh5

Computed at

2024-11-08 20:14:09.082408

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: agm048303592).

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 agm048303592
data_agm048303592
_cell_length_a     4.71498
_cell_length_b     4.71607
_cell_length_c     7.20040
_cell_angle_alpha  70.85647
_cell_angle_beta   109.08214
_cell_angle_gamma  99.56814
_cell_volume       142.63138
_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 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.99922 0.40031 0.19879 1.00000
  Ir3 Ir 0.00078 0.59969 0.80121 1.00000
  Rh1 Rh 0.00036 0.20013 0.60039 1.00000
  Rh2 Rh 0.99964 0.79987 0.39961 1.00000
  Rh3 Rh 0.50114 0.29976 0.90000 1.00000
  Rh4 Rh 0.49886 0.70024 0.10000 1.00000
  Rh5 Rh 0.50108 0.89746 0.70068 1.00000
  Rh6 Rh 0.49892 0.10254 0.29932 1.00000
  Rh7 Rh 0.50000 0.50000 0.50000 1.00000
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