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Ni(SbIr)2

Alexandria ALEX

Alex-ID: agm005409368 · Space group: I4/mmm (#139)

Basic Information

Formula
Ni(SbIr)2
Alex-ID
agm005409368
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
101.32
ų
Cell a
7.4940
Å
Cell b
7.4940
Å
Cell c
7.4940
Å
α angle
150.58
°
β angle
150.58
°
γ angle
42.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(SbIr)2
Ni
1.00 · 20.0%
Sb
2.00 · 40.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.6620
eV/atom
Formation energy
0.4236
eV/atom
Corrected total energy
-29.6328
eV
Raw total energy
-29.6328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
4.1111
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Sb2Ir NiIr

Computed at

2023-03-17 18:58:09.220778

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: agm005409368).

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 agm005409368
data_agm005409368
_cell_length_a     7.49396
_cell_length_b     7.49396
_cell_length_c     7.49396
_cell_angle_alpha  150.57701
_cell_angle_beta   150.57701
_cell_angle_gamma  42.09506
_cell_volume       101.32345
_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
  Sb1 Sb 0.61336 0.61336 0.00000 1.00000
  Sb2 Sb 0.38664 0.38664 0.00000 1.00000
  Ir1 Ir 0.25000 0.75000 0.50000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
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