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Cd3Ni7Ir2

Alexandria ALEX

Alex-ID: agm024993233 · Space group: R-3m (#166)

Basic Information

Formula
Cd3Ni7Ir2
Alex-ID
agm024993233
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
169.49
ų
Cell a
8.6485
Å
Cell b
8.6485
Å
Cell c
8.6485
Å
α angle
32.87
°
β angle
32.87
°
γ angle
32.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Ni7Ir2
Cd
3.00 · 25.0%
Ni
7.00 · 58.3%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1068
eV/atom
Formation energy
0.0819
eV/atom
Corrected total energy
-59.9967
eV
Raw total energy
-59.9967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.0911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

NiIr Ni Cd41Ir8

Computed at

2025-05-17 05:55:08

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: agm024993233).

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 agm024993233
data_agm024993233
_cell_length_a     8.64847
_cell_length_b     8.64847
_cell_length_c     8.64847
_cell_angle_alpha  32.86550
_cell_angle_beta   32.86550
_cell_angle_gamma  32.86550
_cell_volume       169.48895
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.14329 0.14329 0.14329 1.00000
  Cd3 Cd 0.85671 0.85671 0.85671 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.08470 0.58689 0.58689 1.00000
  Ni3 Ni 0.58689 0.58689 0.08470 1.00000
  Ni4 Ni 0.58689 0.08470 0.58689 1.00000
  Ni5 Ni 0.91530 0.41311 0.41311 1.00000
  Ni6 Ni 0.41311 0.91530 0.41311 1.00000
  Ni7 Ni 0.41311 0.41311 0.91530 1.00000
  Ir1 Ir 0.33375 0.33375 0.33375 1.00000
  Ir2 Ir 0.66625 0.66625 0.66625 1.00000
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