Navigation

HEAS Data Platform · Materials Science Database

Cr(Ir2Rh)2

Alexandria ALEX

Alex-ID: agm005963617 · Space group: Cmmm (#65)

Basic Information

Formula
Cr(Ir2Rh)2
Alex-ID
agm005963617
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
106.71
ų
Cell a
3.7232
Å
Cell b
5.3549
Å
Cell c
5.3549
Å
α angle
88.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(Ir2Rh)2
Cr
1.00 · 14.3%
Ir
4.00 · 57.1%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2792
eV/atom
Formation energy
0.1378
eV/atom
Corrected total energy
-58.8057
eV
Raw total energy
-58.8057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0510
eV
DOS at Fermi level
7.7868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2492_spg65

Decomposition

Ir3Rh4 Ir2Rh5 CrIr3

Computed at

2023-09-13 13:47:33

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: agm005963617).

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 agm005963617
data_agm005963617
_cell_length_a     3.72317
_cell_length_b     5.35492
_cell_length_c     5.35492
_cell_angle_alpha  88.25544
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       106.71285
_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 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.73955 0.73955 1.00000
  Ir2 Ir 0.00000 0.26045 0.26045 1.00000
  Ir3 Ir 0.50000 0.00000 0.50000 1.00000
  Ir4 Ir 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.76238 0.23762 1.00000
  Rh2 Rh 0.00000 0.23762 0.76238 1.00000
Get direct link