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Cr5FeIr6

Alexandria ALEX

Alex-ID: agm006109347 · Space group: Immm (#71)

Basic Information

Formula
Cr5FeIr6
Alex-ID
agm006109347
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
159.35
ų
Cell a
3.7998
Å
Cell b
7.0392
Å
Cell c
7.0392
Å
α angle
107.80
°
β angle
105.66
°
γ angle
105.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5FeIr6
Cr
5.00 · 41.7%
Ir
6.00 · 50.0%
Fe
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-0.1832
eV/atom
Corrected total energy
-111.9439
eV
Raw total energy
-111.9439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9382
Total magnetisation
0.9314
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Fe8Ir CrIr3 CrIr

Computed at

2023-08-24 21:47:57.007163

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: agm006109347).

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 agm006109347
data_agm006109347
_cell_length_a     3.79978
_cell_length_b     7.03918
_cell_length_c     7.03918
_cell_angle_alpha  107.80346
_cell_angle_beta   105.65837
_cell_angle_gamma  105.65836
_cell_volume       159.34643
_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 0.16877 0.83123 1.00000
  Cr2 Cr 0.00000 0.33587 0.66413 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  Cr4 Cr 1.00000 0.66413 0.33587 1.00000
  Cr5 Cr 0.50000 0.83123 0.16877 1.00000
  Ir1 Ir 0.25042 0.08376 0.41710 1.00000
  Ir2 Ir 0.74958 0.58290 0.91624 1.00000
  Ir3 Ir 0.75043 0.25042 0.25042 1.00000
  Ir4 Ir 0.24957 0.74958 0.74958 1.00000
  Ir5 Ir 0.25042 0.41710 0.08376 1.00000
  Ir6 Ir 0.74958 0.91624 0.58290 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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