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NiIrSe

Alexandria ALEX

Alex-ID: agm004409596 · Space group: Fmm2 (#42)

Basic Information

Formula
NiIrSe
Alex-ID
agm004409596
Elements
3
Sites
3
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
45.74
ų
Cell a
7.3193
Å
Cell b
7.0547
Å
Cell c
2.7618
Å
α angle
84.37
°
β angle
73.57
°
γ angle
22.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiIrSe
Ir
1.00 · 33.3%
Ni
1.00 · 33.3%
Se
1.00 · 33.3%

Energy & Stability

Energy above hull
0.6970
eV/atom
Formation energy
0.4953
eV/atom
Corrected total energy
-16.6495
eV
Raw total energy
-16.6495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0360
eV
DOS at Fermi level
4.6963
Total magnetisation
0.4703
μB

Additional Information

Prototype ID

ABC_139_spg42

Decomposition

Ni3Se2 IrSe2 Ir

Computed at

2023-03-15 19:42:39.930319

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: agm004409596).

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 agm004409596
data_agm004409596
_cell_length_a     7.31931
_cell_length_b     7.05466
_cell_length_c     2.76185
_cell_angle_alpha  84.36881
_cell_angle_beta   73.57497
_cell_angle_gamma  22.05622
_cell_volume       45.73729
_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
  Ir1 Ir 0.01760 0.01760 0.98240 1.00000
  Ni1 Ni 0.66798 0.66798 0.33202 1.00000
  Se1 Se 0.31442 0.31442 0.68558 1.00000
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