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Cr2Ir

Alexandria ALEX

Alex-ID: agm005458471 · Space group: I4_1/amd (#141)

Basic Information

Formula
Cr2Ir
Alex-ID
agm005458471
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
82.13
ų
Cell a
7.9058
Å
Cell b
7.9058
Å
Cell c
7.9058
Å
α angle
155.93
°
β angle
155.93
°
γ angle
34.30
°

Composition

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

Energy & Stability

Energy above hull
0.7602
eV/atom
Formation energy
0.6004
eV/atom
Corrected total energy
-52.6129
eV
Raw total energy
-52.6129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
8.3322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_49_spg141

Decomposition

CrIr Cr

Computed at

2023-03-20 16:07:32.238527

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: agm005458471).

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 agm005458471
data_agm005458471
_cell_length_a     7.90585
_cell_length_b     7.90585
_cell_length_c     7.90585
_cell_angle_alpha  155.92688
_cell_angle_beta   155.92688
_cell_angle_gamma  34.30479
_cell_volume       82.13126
_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 0.32985 0.82985 0.50000 1.00000
  Cr2 Cr 0.17015 0.67015 0.50000 1.00000
  Cr3 Cr 0.57985 0.57985 0.00000 1.00000
  Cr4 Cr 0.42015 0.42015 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
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