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Ni5(Ir2Os)2

Alexandria ALEX

Alex-ID: agm005681827 · Space group: C2/m (#12)

Basic Information

Formula
Ni5(Ir2Os)2
Alex-ID
agm005681827
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.36
ų
Cell a
2.6734
Å
Cell b
10.5621
Å
Cell c
6.8350
Å
α angle
128.45
°
β angle
101.29
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5(Ir2Os)2
Ni
5.00 · 45.5%
Ir
4.00 · 36.4%
Os
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1764
eV/atom
Formation energy
0.1520
eV/atom
Corrected total energy
-85.1510
eV
Raw total energy
-85.1509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
17.5633
Total magnetisation
0.0029
μB

Additional Information

Prototype ID

A2B4C5_642_spg12

Decomposition

IrOs5 Ni NiIr

Computed at

2023-06-22 09:40:28.455003

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: agm005681827).

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 agm005681827
data_agm005681827
_cell_length_a     2.67345
_cell_length_b     10.56208
_cell_length_c     6.83505
_cell_angle_alpha  128.44588
_cell_angle_beta   101.29419
_cell_angle_gamma  89.99275
_cell_volume       146.36019
_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
  Ni1 Ni 0.27673 0.91378 0.55310 1.00000
  Ni2 Ni 0.72327 0.08622 0.44690 1.00000
  Ni3 Ni 0.14438 0.48168 0.28938 1.00000
  Ni4 Ni 0.50000 0.00000 0.00000 1.00000
  Ni5 Ni 0.85562 0.51832 0.71062 1.00000
  Ir1 Ir 0.81614 0.74015 0.63301 1.00000
  Ir2 Ir 0.04503 0.82743 0.08968 1.00000
  Ir3 Ir 0.18386 0.25985 0.36699 1.00000
  Ir4 Ir 0.95497 0.17257 0.91032 1.00000
  Os1 Os 0.58334 0.65225 0.16594 1.00000
  Os2 Os 0.41666 0.34775 0.83406 1.00000
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