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Ni(Ir3Os)2

Alexandria ALEX

Alex-ID: agm005644725 · Space group: C2/m (#12)

Basic Information

Formula
Ni(Ir3Os)2
Alex-ID
agm005644725
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.65
ų
Cell a
2.7289
Å
Cell b
6.0591
Å
Cell c
8.1374
Å
α angle
102.83
°
β angle
90.00
°
γ angle
103.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(Ir3Os)2
Ni
1.00 · 11.1%
Ir
6.00 · 66.7%
Os
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
0.0255
eV/atom
Corrected total energy
-81.1799
eV
Raw total energy
-81.1799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
8.5174
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C6_1380_spg12

Decomposition

Ir8Os IrOs5 NiIr

Computed at

2023-07-08 22:42:38.101616

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: agm005644725).

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 agm005644725
data_agm005644725
_cell_length_a     2.72895
_cell_length_b     6.05914
_cell_length_c     8.13740
_cell_angle_alpha  102.83103
_cell_angle_beta   90.00000
_cell_angle_gamma  103.01421
_cell_volume       127.64564
_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 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.33390 0.66780 0.10678 1.00000
  Ir2 Ir 0.66610 0.33220 0.89322 1.00000
  Ir3 Ir 0.66992 0.33984 0.55873 1.00000
  Ir4 Ir 0.00213 0.00427 0.32898 1.00000
  Ir5 Ir 0.99787 0.99573 0.67102 1.00000
  Ir6 Ir 0.33008 0.66016 0.44127 1.00000
  Os1 Os 0.66752 0.33504 0.21970 1.00000
  Os2 Os 0.33248 0.66496 0.78030 1.00000
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