NiIr3Se8

Alexandria ALEX

Alex-ID: agm071363591 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

NiIr3Se8

Alex-ID

agm071363591

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,083.27

Å³

Cell a

10.2702

Cell b

10.2702

Cell c

10.2702

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NiIr3Se8

4.00 · 8.3%

12.00 · 25.0%

32.00 · 66.7%

Energy & Stability

Energy above hull

0.0921

eV/atom

Formation energy

-0.2230

eV/atom

Corrected total energy

-251.8691

Raw total energy

-251.8691

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0128

DOS at Fermi level

40.6722

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C8_21_spg212

Decomposition

IrSe2 NiSe2

Computed at

2024-09-10 09:06:52.689692

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: agm071363591).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm071363591
data_agm071363591
_cell_length_a     10.27020
_cell_length_b     10.27020
_cell_length_c     10.27020
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1083.27011
_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 0.62500 0.62500 0.62500 1.00000
  Ni2 Ni 0.87500 0.37500 0.12500 1.00000
  Ni3 Ni 0.37500 0.12500 0.87500 1.00000
  Ni4 Ni 0.12500 0.87500 0.37500 1.00000
  Ir1 Ir 0.12500 0.36248 0.88752 1.00000
  Ir2 Ir 0.37500 0.63752 0.38752 1.00000
  Ir3 Ir 0.87500 0.86248 0.61248 1.00000
  Ir4 Ir 0.62500 0.13752 0.11248 1.00000
  Ir5 Ir 0.88752 0.12500 0.36248 1.00000
  Ir6 Ir 0.38752 0.37500 0.63752 1.00000
  Ir7 Ir 0.61248 0.87500 0.86248 1.00000
  Ir8 Ir 0.11248 0.62500 0.13752 1.00000
  Ir9 Ir 0.36248 0.88752 0.12500 1.00000
  Ir10 Ir 0.63752 0.38752 0.37500 1.00000
  Ir11 Ir 0.86248 0.61248 0.87500 1.00000
  Ir12 Ir 0.13752 0.11248 0.62500 1.00000
  Se1 Se 0.88155 0.37117 0.88886 1.00000
  Se2 Se 0.61845 0.62883 0.38886 1.00000
  Se3 Se 0.11845 0.87117 0.61114 1.00000
  Se4 Se 0.38155 0.12883 0.11114 1.00000
  Se5 Se 0.88886 0.88155 0.37117 1.00000
  Se6 Se 0.38886 0.61845 0.62883 1.00000
  Se7 Se 0.61114 0.11845 0.87117 1.00000
  Se8 Se 0.11114 0.38155 0.12883 1.00000
  Se9 Se 0.37117 0.88886 0.88155 1.00000
  Se10 Se 0.62883 0.38886 0.61845 1.00000
  Se11 Se 0.87117 0.61114 0.11845 1.00000
  Se12 Se 0.12883 0.11114 0.38155 1.00000
  Se13 Se 0.62117 0.63155 0.86114 1.00000
  Se14 Se 0.87883 0.36845 0.36114 1.00000
  Se15 Se 0.12117 0.86845 0.13886 1.00000
  Se16 Se 0.37883 0.13155 0.63886 1.00000
  Se17 Se 0.13155 0.63886 0.37883 1.00000
  Se18 Se 0.86845 0.13886 0.12117 1.00000
  Se19 Se 0.36845 0.36114 0.87883 1.00000
  Se20 Se 0.63155 0.86114 0.62117 1.00000
  Se21 Se 0.13886 0.12117 0.86845 1.00000
  Se22 Se 0.63886 0.37883 0.13155 1.00000
  Se23 Se 0.86114 0.62117 0.63155 1.00000
  Se24 Se 0.36114 0.87883 0.36845 1.00000
  Se25 Se 0.39361 0.39361 0.39361 1.00000
  Se26 Se 0.10639 0.60639 0.89361 1.00000
  Se27 Se 0.60639 0.89361 0.10639 1.00000
  Se28 Se 0.89361 0.10639 0.60639 1.00000
  Se29 Se 0.64361 0.14361 0.35639 1.00000
  Se30 Se 0.85639 0.85639 0.85639 1.00000
  Se31 Se 0.14361 0.35639 0.64361 1.00000
  Se32 Se 0.35639 0.64361 0.14361 1.00000

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