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Cr2Ir3

Alexandria ALEX

Alex-ID: agm005505569 · Space group: Fdd2 (#43)

Basic Information

Formula
Cr2Ir3
Alex-ID
agm005505569
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
136.38
ų
Cell a
7.8582
Å
Cell b
6.7992
Å
Cell c
5.1381
Å
α angle
81.04
°
β angle
58.72
°
γ angle
40.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Ir3
Cr
4.00 · 40.0%
Ir
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1466
eV/atom
Formation energy
-0.0886
eV/atom
Corrected total energy
-92.5452
eV
Raw total energy
-92.5452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
10.1047
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

CrIr3 CrIr

Computed at

2023-03-20 05:15:16.015225

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: agm005505569).

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 agm005505569
data_agm005505569
_cell_length_a     7.85820
_cell_length_b     6.79916
_cell_length_c     5.13812
_cell_angle_alpha  81.04364
_cell_angle_beta   58.72452
_cell_angle_gamma  40.23184
_cell_volume       136.38486
_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 0.53624 0.37132 0.90006 1.00000
  Cr2 Cr 0.19237 0.90006 0.37132 1.00000
  Cr3 Cr 0.87868 0.71376 0.05763 1.00000
  Cr4 Cr 0.34994 0.05763 0.71376 1.00000
  Ir1 Ir 0.44634 0.35151 0.46213 1.00000
  Ir2 Ir 0.74003 0.46213 0.35151 1.00000
  Ir3 Ir 0.89849 0.80366 0.50997 1.00000
  Ir4 Ir 0.78787 0.50997 0.80366 1.00000
  Ir5 Ir 0.08502 0.91498 0.91498 1.00000
  Ir6 Ir 0.33502 0.16498 0.16498 1.00000
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