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Cr2Ni5Ir4

Alexandria ALEX

Alex-ID: agm005681859 · Space group: P2/m (#10)

Basic Information

Formula
Cr2Ni5Ir4
Alex-ID
agm005681859
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
138.51
ų
Cell a
2.6328
Å
Cell b
10.0723
Å
Cell c
6.8649
Å
α angle
121.56
°
β angle
67.46
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Ni5Ir4
Cr
2.00 · 18.2%
Ni
5.00 · 45.5%
Ir
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0955
eV/atom
Formation energy
-0.0312
eV/atom
Corrected total energy
-83.9532
eV
Raw total energy
-83.9532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
13.1874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

CrIr3 Ni CrIr

Computed at

2023-06-21 13:50:08.463280

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: agm005681859).

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 agm005681859
data_agm005681859
_cell_length_a     2.63278
_cell_length_b     10.07234
_cell_length_c     6.86491
_cell_angle_alpha  121.56400
_cell_angle_beta   67.45786
_cell_angle_gamma  89.98644
_cell_volume       138.51440
_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 0.42407 0.63415 0.07595 1.00000
  Cr2 Cr 0.57593 0.36585 0.92405 1.00000
  Ni1 Ni 0.97589 0.83184 0.52481 1.00000
  Ni2 Ni 0.02411 0.16816 0.47519 1.00000
  Ni3 Ni 0.28079 0.29348 0.22013 1.00000
  Ni4 Ni 0.50000 0.00000 0.00000 1.00000
  Ni5 Ni 0.71921 0.70652 0.77987 1.00000
  Ir1 Ir 0.65900 0.56000 0.34112 1.00000
  Ir2 Ir 0.77582 0.89212 0.22417 1.00000
  Ir3 Ir 0.34100 0.44000 0.65889 1.00000
  Ir4 Ir 0.22418 0.10788 0.77583 1.00000
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