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Cr5(NiIr)3

Alexandria ALEX

Alex-ID: agm005683699 · Space group: P-62m (#189)

Basic Information

Formula
Cr5(NiIr)3
Alex-ID
agm005683699
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
157.45
ų
Cell a
2.6965
Å
Cell b
8.2117
Å
Cell c
8.2109
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5(NiIr)3
Cr
5.00 · 45.5%
Ni
3.00 · 27.3%
Ir
3.00 · 27.3%

Energy & Stability

Energy above hull
0.6091
eV/atom
Formation energy
0.4674
eV/atom
Corrected total energy
-86.9102
eV
Raw total energy
-86.9102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
17.0567
Total magnetisation
2.6821
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

CrNi2 Cr CrIr

Computed at

2023-06-24 09:12:48.731180

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: agm005683699).

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 agm005683699
data_agm005683699
_cell_length_a     2.69647
_cell_length_b     8.21172
_cell_length_c     8.21089
_cell_angle_alpha  120.00007
_cell_angle_beta   89.99995
_cell_angle_gamma  90.00007
_cell_volume       157.45235
_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 0.50000 0.66667 0.33333 1.00000
  Cr2 Cr 0.50000 0.33333 0.66665 1.00000
  Cr3 Cr 0.50000 0.33642 0.00004 1.00000
  Cr4 Cr 0.50000 0.66357 0.66361 1.00000
  Cr5 Cr 0.50000 0.99999 0.33643 1.00000
  Ni1 Ni 0.50000 0.84026 0.00004 1.00000
  Ni2 Ni 0.50000 0.15973 0.15978 1.00000
  Ni3 Ni 0.50000 1.00000 0.84027 1.00000
  Ir1 Ir 0.00000 0.58873 0.99991 1.00000
  Ir2 Ir 1.00000 0.00003 0.58881 1.00000
  Ir3 Ir 1.00000 0.41129 0.41115 1.00000
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