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Co2Ni4Ir3

Alexandria ALEX

Alex-ID: agm005691894 · Space group: P-1 (#2)

Basic Information

Formula
Co2Ni4Ir3
Alex-ID
agm005691894
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
220.93
ų
Cell a
4.4930
Å
Cell b
6.6699
Å
Cell c
8.0559
Å
α angle
72.93
°
β angle
74.03
°
γ angle
90.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Ni4Ir3
Co
4.00 · 22.2%
Ni
8.00 · 44.4%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
0.0226
eV/atom
Corrected total energy
-127.5248
eV
Raw total energy
-127.5248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
25.7064
Total magnetisation
13.8980
μB

Additional Information

Prototype ID

A2B3C4_842_spg2

Decomposition

Co3Ni NiIr CoNi3

Computed at

2023-06-26 21:47:13.524377

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: agm005691894).

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 agm005691894
data_agm005691894
_cell_length_a     4.49302
_cell_length_b     6.66986
_cell_length_c     8.05590
_cell_angle_alpha  72.93159
_cell_angle_beta   74.02662
_cell_angle_gamma  90.22002
_cell_volume       220.93163
_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 0.60853 0.86157 0.61188 1.00000
  Co2 Co 0.83341 0.41728 0.16556 1.00000
  Co3 Co 0.39147 0.13843 0.38812 1.00000
  Co4 Co 0.16659 0.58272 0.83444 1.00000
  Ni1 Ni 0.49903 0.08440 0.83515 1.00000
  Ni2 Ni 0.94288 0.19469 0.94309 1.00000
  Ni3 Ni 0.50097 0.91560 0.16485 1.00000
  Ni4 Ni 0.05712 0.80531 0.05691 1.00000
  Ni5 Ni 0.16744 0.75001 0.50016 1.00000
  Ni6 Ni 0.27493 0.52432 0.27938 1.00000
  Ni7 Ni 0.83256 0.24999 0.49984 1.00000
  Ni8 Ni 0.72507 0.47568 0.72062 1.00000
  Ir1 Ir 0.05946 0.97057 0.71921 1.00000
  Ir2 Ir 0.39112 0.30361 0.05409 1.00000
  Ir3 Ir 0.94054 0.02943 0.28079 1.00000
  Ir4 Ir 0.60888 0.69639 0.94591 1.00000
  Ir5 Ir 0.27494 0.36301 0.61394 1.00000
  Ir6 Ir 0.72506 0.63699 0.38606 1.00000
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