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Cr2Ni4Ir3

Alexandria ALEX

Alex-ID: agm005691903 · Space group: P-1 (#2)

Basic Information

Formula
Cr2Ni4Ir3
Alex-ID
agm005691903
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
221.40
ų
Cell a
4.5229
Å
Cell b
6.6629
Å
Cell c
8.0233
Å
α angle
72.66
°
β angle
74.23
°
γ angle
89.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Ni4Ir3
Cr
4.00 · 22.2%
Ni
8.00 · 44.4%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-0.0794
eV/atom
Corrected total energy
-139.3590
eV
Raw total energy
-139.3589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
22.9258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_842_spg2

Decomposition

CrIr3 Ni CrIr

Computed at

2023-06-26 23:15:52.023845

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: agm005691903).

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 agm005691903
data_agm005691903
_cell_length_a     4.52293
_cell_length_b     6.66293
_cell_length_c     8.02329
_cell_angle_alpha  72.65611
_cell_angle_beta   74.23267
_cell_angle_gamma  89.56420
_cell_volume       221.40185
_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 0.61150 0.86458 0.61036 1.00000
  Cr2 Cr 0.83706 0.41874 0.16147 1.00000
  Cr3 Cr 0.38850 0.13542 0.38964 1.00000
  Cr4 Cr 0.16294 0.58126 0.83853 1.00000
  Ni1 Ni 0.49961 0.08639 0.83580 1.00000
  Ni2 Ni 0.94325 0.19334 0.94197 1.00000
  Ni3 Ni 0.50039 0.91361 0.16420 1.00000
  Ni4 Ni 0.05675 0.80666 0.05803 1.00000
  Ni5 Ni 0.16693 0.74950 0.49935 1.00000
  Ni6 Ni 0.27304 0.52151 0.28026 1.00000
  Ni7 Ni 0.83307 0.25050 0.50065 1.00000
  Ni8 Ni 0.72696 0.47849 0.71974 1.00000
  Ir1 Ir 0.05880 0.97100 0.71971 1.00000
  Ir2 Ir 0.39353 0.30183 0.05641 1.00000
  Ir3 Ir 0.94120 0.02900 0.28029 1.00000
  Ir4 Ir 0.60647 0.69817 0.94359 1.00000
  Ir5 Ir 0.27662 0.36437 0.61532 1.00000
  Ir6 Ir 0.72338 0.63563 0.38468 1.00000
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