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HEAS Data Platform · Materials Science Database

CrIr

Alexandria ALEX

Alex-ID: agm004446321 · Space group: Pm-3n (#223)

Basic Information

Formula
CrIr
Alex-ID
agm004446321
Elements
2
Sites
12
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
284.08
ų
Cell a
6.5737
Å
Cell b
6.5737
Å
Cell c
6.5737
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrIr
Cr
6.00 · 50.0%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
1.4741
eV/atom
Formation energy
1.2345
eV/atom
Corrected total energy
-96.0925
eV
Raw total energy
-96.0925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4386
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB_2124_spg223

Decomposition

CrIr

Computed at

2022-05-30 01:14:57.784060

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: agm004446321).

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 agm004446321
data_agm004446321
_cell_length_a     6.57374
_cell_length_b     6.57374
_cell_length_c     6.57374
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.07820
_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 0.25000 0.00000 0.50000 1.00000
  Cr2 Cr 0.75000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.25000 1.00000
  Cr4 Cr 0.00000 0.50000 0.75000 1.00000
  Cr5 Cr 0.50000 0.25000 0.00000 1.00000
  Cr6 Cr 0.50000 0.75000 0.00000 1.00000
  Ir1 Ir 0.25000 0.50000 0.00000 1.00000
  Ir2 Ir 0.75000 0.50000 0.00000 1.00000
  Ir3 Ir 0.50000 0.00000 0.25000 1.00000
  Ir4 Ir 0.50000 0.00000 0.75000 1.00000
  Ir5 Ir 0.00000 0.25000 0.50000 1.00000
  Ir6 Ir 0.00000 0.75000 0.50000 1.00000
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