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Cr2Ir3

Alexandria ALEX

Alex-ID: agm005409778 · Space group: R-3m (#166)

Basic Information

Formula
Cr2Ir3
Alex-ID
agm005409778
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
67.95
ų
Cell a
10.8781
Å
Cell b
10.8781
Å
Cell c
10.8781
Å
α angle
14.26
°
β angle
14.26
°
γ angle
14.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Ir3
Cr
2.00 · 40.0%
Ir
3.00 · 60.0%

Energy & Stability

Energy above hull
0.1471
eV/atom
Formation energy
-0.0881
eV/atom
Corrected total energy
-46.2702
eV
Raw total energy
-46.2702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_74_spg166

Decomposition

CrIr3 CrIr

Computed at

2023-03-17 12:51:20.755857

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: agm005409778).

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 agm005409778
data_agm005409778
_cell_length_a     10.87812
_cell_length_b     10.87812
_cell_length_c     10.87812
_cell_angle_alpha  14.25612
_cell_angle_beta   14.25612
_cell_angle_gamma  14.25612
_cell_volume       67.95214
_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 0.40000 0.40000 0.40000 1.00000
  Cr2 Cr 0.60000 0.60000 0.60000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.20414 0.20414 0.20414 1.00000
  Ir3 Ir 0.79586 0.79586 0.79586 1.00000
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