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CrFe2Ir3

Alexandria ALEX

Alex-ID: agm043205045 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CrFe2Ir3
Alex-ID
agm043205045
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
79.08
ų
Cell a
2.6787
Å
Cell b
2.6787
Å
Cell c
11.0202
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrFe2Ir3
Cr
1.00 · 16.7%
Fe
2.00 · 33.3%
Ir
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-0.0949
eV/atom
Corrected total energy
-53.7009
eV
Raw total energy
-53.7009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
7.5978
Total magnetisation
4.3433
μB

Additional Information

Prototype ID

AB2C3_4749_spg47

Decomposition

Fe8Ir CrIr3 CrIr

Computed at

2025-04-13 18:22:21

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: agm043205045).

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 agm043205045
data_agm043205045
_cell_length_a     2.67874
_cell_length_b     2.67874
_cell_length_c     11.02019
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       79.07683
_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 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.83411 1.00000
  Fe2 Fe 0.00000 0.00000 0.16589 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.66327 1.00000
  Ir3 Ir 0.50000 0.50000 0.33673 1.00000
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