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Cr2Ir3Rh2

Alexandria ALEX

Alex-ID: agm005560902 · Space group: C2/m (#12)

Basic Information

Formula
Cr2Ir3Rh2
Alex-ID
agm005560902
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
98.18
ų
Cell a
2.7325
Å
Cell b
4.6423
Å
Cell c
10.1125
Å
α angle
66.15
°
β angle
57.25
°
γ angle
72.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Ir3Rh2
Cr
2.00 · 28.6%
Ir
3.00 · 42.9%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2050
eV/atom
Formation energy
0.0124
eV/atom
Corrected total energy
-60.4462
eV
Raw total energy
-60.4462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_585_spg12

Decomposition

Cr2IrRh5 CrIr3 CrIr

Computed at

2023-06-12 01:49:06.311328

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: agm005560902).

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 agm005560902
data_agm005560902
_cell_length_a     2.73248
_cell_length_b     4.64231
_cell_length_c     10.11250
_cell_angle_alpha  66.14571
_cell_angle_beta   57.25064
_cell_angle_gamma  72.83405
_cell_volume       98.18348
_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 0.53360 0.47882 0.11368 1.00000
  Cr2 Cr 0.46640 0.52118 0.88632 1.00000
  Ir1 Ir 0.02708 0.68577 0.56470 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Ir3 Ir 0.97292 0.31423 0.43530 1.00000
  Rh1 Rh 0.03130 0.04865 0.72198 1.00000
  Rh2 Rh 0.96870 0.95135 0.27802 1.00000
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