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Ni2IrSe6

Alexandria ALEX

Alex-ID: agm005689664 · Space group: C2/m (#12)

Basic Information

Formula
Ni2IrSe6
Alex-ID
agm005689664
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.01
ų
Cell a
3.6587
Å
Cell b
8.0099
Å
Cell c
6.2798
Å
α angle
95.97
°
β angle
106.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2IrSe6
Ni
2.00 · 22.2%
Ir
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-0.2696
eV/atom
Corrected total energy
-43.7984
eV
Raw total energy
-43.7984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2954_spg12

Decomposition

IrSe2 NiSe2

Computed at

2023-07-08 22:15:22.280868

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: agm005689664).

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 agm005689664
data_agm005689664
_cell_length_a     3.65867
_cell_length_b     8.00990
_cell_length_c     6.27975
_cell_angle_alpha  95.97241
_cell_angle_beta   106.93622
_cell_angle_gamma  89.99999
_cell_volume       175.00596
_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 0.82946 0.66629 0.65893 1.00000
  Ni2 Ni 0.17054 0.33371 0.34107 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.30461 0.85895 0.60922 1.00000
  Se2 Se 0.97768 0.20519 0.95536 1.00000
  Se3 Se 0.64454 0.51992 0.28908 1.00000
  Se4 Se 0.02232 0.79481 0.04464 1.00000
  Se5 Se 0.69539 0.14105 0.39078 1.00000
  Se6 Se 0.35546 0.48008 0.71092 1.00000
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