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Cr2Ir

Alexandria ALEX

Alex-ID: agm005482193 · Space group: Cmcm (#63)

Basic Information

Formula
Cr2Ir
Alex-ID
agm005482193
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
76.44
ų
Cell a
4.5663
Å
Cell b
4.5663
Å
Cell c
4.2298
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Ir
Cr
4.00 · 66.7%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
-0.0207
eV/atom
Corrected total energy
-56.3395
eV
Raw total energy
-56.3395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
8.9245
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2_84_spg63

Decomposition

CrIr Cr

Computed at

2023-03-20 15:28:42.105278

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: agm005482193).

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 agm005482193
data_agm005482193
_cell_length_a     4.56626
_cell_length_b     4.56626
_cell_length_c     4.22978
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.92354
_cell_volume       76.43700
_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 0.83833 0.50211 0.25000 1.00000
  Cr2 Cr 0.16167 0.49789 0.75000 1.00000
  Cr3 Cr 0.50211 0.83833 0.25000 1.00000
  Cr4 Cr 0.49789 0.16167 0.75000 1.00000
  Ir1 Ir 0.17680 0.17680 0.25000 1.00000
  Ir2 Ir 0.82320 0.82320 0.75000 1.00000
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