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Cr2Ir4Rh3

Alexandria ALEX

Alex-ID: agm005667730 · Space group: C2/m (#12)

Basic Information

Formula
Cr2Ir4Rh3
Alex-ID
agm005667730
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.30
ų
Cell a
3.8277
Å
Cell b
4.6654
Å
Cell c
8.1024
Å
α angle
73.35
°
β angle
89.99
°
γ angle
65.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Ir4Rh3
Cr
2.00 · 22.2%
Ir
4.00 · 44.4%
Rh
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0621
eV/atom
Formation energy
-0.1165
eV/atom
Corrected total energy
-77.7932
eV
Raw total energy
-77.7932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
10.2051
Total magnetisation
2.7154
μB

Additional Information

Prototype ID

A2B3C4_298_spg12

Decomposition

Cr2IrRh5 CrIrRh4 CrIr3

Computed at

2023-06-30 19:36:34.481452

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: agm005667730).

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 agm005667730
data_agm005667730
_cell_length_a     3.82772
_cell_length_b     4.66543
_cell_length_c     8.10235
_cell_angle_alpha  73.35180
_cell_angle_beta   89.99194
_cell_angle_gamma  65.79917
_cell_volume       125.29887
_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
  Cr1 Cr 0.33426 0.33175 0.78143 1.00000
  Cr2 Cr 0.66574 0.66825 0.21857 1.00000
  Ir1 Ir 0.66405 0.67124 0.88914 1.00000
  Ir2 Ir 0.99870 0.00224 0.33211 1.00000
  Ir3 Ir 0.00130 0.99776 0.66789 1.00000
  Ir4 Ir 0.33595 0.32876 0.11086 1.00000
  Rh1 Rh 0.32995 0.34005 0.44295 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.67005 0.65995 0.55705 1.00000
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