Cr5(Ir2Rh)2

Alexandria ALEX

Alex-ID: agm005680877 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Cr5(Ir2Rh)2

Alex-ID

agm005680877

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

312.98

Å³

Cell a

3.8764

Cell b

5.2359

Cell c

15.4203

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cr5(Ir2Rh)2

10.00 · 45.5%

8.00 · 36.4%

4.00 · 18.2%

Energy & Stability

Energy above hull

0.3306

eV/atom

Formation energy

0.1222

eV/atom

Corrected total energy

-193.8394

Raw total energy

-193.8394

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0008

DOS at Fermi level

23.5576

Total magnetisation

0.9752

μB

Additional Information

Prototype ID

A2B4C5_755_spg55

Decomposition

CrIr CrRh2

Computed at

2023-06-21 13:07:02.368108

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: agm005680877).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005680877
data_agm005680877
_cell_length_a     3.87641
_cell_length_b     5.23587
_cell_length_c     15.42034
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       312.97704
_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 0.00000 0.09666 0.58451 1.00000
  Cr2 Cr 0.00000 0.90334 0.41549 1.00000
  Cr3 Cr 0.00000 0.40334 0.08451 1.00000
  Cr4 Cr 0.00000 0.59666 0.91549 1.00000
  Cr5 Cr 0.00000 0.16791 0.73708 1.00000
  Cr6 Cr 0.00000 0.83209 0.26292 1.00000
  Cr7 Cr 0.00000 0.33209 0.23708 1.00000
  Cr8 Cr 0.00000 0.66791 0.76292 1.00000
  Cr9 Cr 0.00000 0.00000 0.00000 1.00000
  Cr10 Cr 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.50000 0.26666 0.97809 1.00000
  Ir2 Ir 0.50000 0.73334 0.02191 1.00000
  Ir3 Ir 0.50000 0.23334 0.47809 1.00000
  Ir4 Ir 0.50000 0.76666 0.52191 1.00000
  Ir5 Ir 0.50000 0.40390 0.64510 1.00000
  Ir6 Ir 0.50000 0.59610 0.35490 1.00000
  Ir7 Ir 0.50000 0.09610 0.14510 1.00000
  Ir8 Ir 0.50000 0.90390 0.85490 1.00000
  Rh1 Rh 0.50000 0.90602 0.68230 1.00000
  Rh2 Rh 0.50000 0.09398 0.31770 1.00000
  Rh3 Rh 0.50000 0.59398 0.18230 1.00000
  Rh4 Rh 0.50000 0.40602 0.81770 1.00000

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