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Cr5Ir

Alexandria ALEX

Alex-ID: agm005482195 · Space group: C2/m (#12)

Basic Information

Formula
Cr5Ir
Alex-ID
agm005482195
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
72.87
ų
Cell a
4.7674
Å
Cell b
4.7674
Å
Cell c
5.8821
Å
α angle
72.22
°
β angle
72.22
°
γ angle
35.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5Ir
Cr
5.00 · 83.3%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0966
eV/atom
Formation energy
0.0167
eV/atom
Corrected total energy
-56.8774
eV
Raw total energy
-56.8774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

CrIr Cr

Computed at

2023-03-20 16:00:37.119933

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: agm005482195).

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 agm005482195
data_agm005482195
_cell_length_a     4.76744
_cell_length_b     4.76744
_cell_length_c     5.88209
_cell_angle_alpha  72.21550
_cell_angle_beta   72.21550
_cell_angle_gamma  35.12711
_cell_volume       72.87015
_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 0.17835 0.17835 0.67516 1.00000
  Cr2 Cr 0.83136 0.83136 0.85012 1.00000
  Cr3 Cr 0.50000 0.50000 0.00000 1.00000
  Cr4 Cr 0.16864 0.16864 0.14988 1.00000
  Cr5 Cr 0.82165 0.82165 0.32484 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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