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Co6NiIr3

Alexandria ALEX

Alex-ID: agm006036744 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Co6NiIr3
Alex-ID
agm006036744
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
265.92
ų
Cell a
3.7825
Å
Cell b
7.5734
Å
Cell c
9.2844
Å
α angle
91.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co6NiIr3
Co
12.00 · 60.0%
Ni
2.00 · 10.0%
Ir
6.00 · 30.0%

Energy & Stability

Energy above hull
0.3149
eV/atom
Formation energy
0.3085
eV/atom
Corrected total energy
-144.0482
eV
Raw total energy
-144.0482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
30.0409
Total magnetisation
24.2203
μB

Additional Information

Prototype ID

AB3C6_1190_spg11

Decomposition

NiIr Co Ir

Computed at

2023-09-14 16:48:10

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: agm006036744).

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 agm006036744
data_agm006036744
_cell_length_a     3.78251
_cell_length_b     7.57345
_cell_length_c     9.28441
_cell_angle_alpha  91.05303
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.92251
_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
  Co1 Co 0.25000 0.08447 0.55902 1.00000
  Co2 Co 0.75000 0.91553 0.44098 1.00000
  Co3 Co 0.25000 0.24974 0.07960 1.00000
  Co4 Co 0.75000 0.75026 0.92040 1.00000
  Co5 Co 0.25000 0.57388 0.06322 1.00000
  Co6 Co 0.75000 0.42612 0.93678 1.00000
  Co7 Co 0.25000 0.54592 0.31377 1.00000
  Co8 Co 0.75000 0.45408 0.68623 1.00000
  Co9 Co 0.25000 0.41332 0.54688 1.00000
  Co10 Co 0.75000 0.58668 0.45312 1.00000
  Co11 Co 0.25000 0.92125 0.79376 1.00000
  Co12 Co 0.75000 0.07875 0.20624 1.00000
  Ni1 Ni 0.25000 0.59683 0.80073 1.00000
  Ni2 Ni 0.75000 0.40317 0.19927 1.00000
  Ir1 Ir 0.25000 0.26159 0.79236 1.00000
  Ir2 Ir 0.75000 0.73841 0.20764 1.00000
  Ir3 Ir 0.25000 0.75635 0.56471 1.00000
  Ir4 Ir 0.75000 0.24365 0.43529 1.00000
  Ir5 Ir 0.25000 0.91231 0.06818 1.00000
  Ir6 Ir 0.75000 0.08769 0.93182 1.00000
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