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Cr3NiIr3

Alexandria ALEX

Alex-ID: agm005991896 · Space group: Cmmm (#65)

Basic Information

Formula
Cr3NiIr3
Alex-ID
agm005991896
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
189.72
ų
Cell a
5.8595
Å
Cell b
5.8595
Å
Cell c
5.5278
Å
α angle
89.99
°
β angle
89.99
°
γ angle
88.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3NiIr3
Cr
6.00 · 42.9%
Ni
2.00 · 14.3%
Ir
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2981
eV/atom
Formation energy
0.0927
eV/atom
Corrected total energy
-121.1762
eV
Raw total energy
-121.1762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
16.3011
Total magnetisation
2.6844
μB

Additional Information

Prototype ID

AB3C3_610_spg65

Decomposition

Ni CrIr

Computed at

2023-08-07 19:04:32.398632

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: agm005991896).

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 agm005991896
data_agm005991896
_cell_length_a     5.85946
_cell_length_b     5.85946
_cell_length_c     5.52777
_cell_angle_alpha  89.99421
_cell_angle_beta   89.99422
_cell_angle_gamma  88.46062
_cell_volume       189.71833
_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 0.99933 0.99933 0.78337 1.00000
  Cr2 Cr 0.49939 0.00039 0.22905 1.00000
  Cr3 Cr 0.00039 0.49939 0.22905 1.00000
  Cr4 Cr 0.50061 0.99961 0.77095 1.00000
  Cr5 Cr 0.99961 0.50061 0.77095 1.00000
  Cr6 Cr 0.00067 0.00067 0.21663 1.00000
  Ni1 Ni 0.27990 0.27990 0.99922 1.00000
  Ni2 Ni 0.72010 0.72010 0.00078 1.00000
  Ir1 Ir 0.25683 0.25683 0.50059 1.00000
  Ir2 Ir 0.27095 0.72905 0.50000 1.00000
  Ir3 Ir 0.72905 0.27095 0.50000 1.00000
  Ir4 Ir 0.28580 0.71420 1.00000 1.00000
  Ir5 Ir 0.71420 0.28580 0.00000 1.00000
  Ir6 Ir 0.74317 0.74317 0.49941 1.00000
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