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Nb2(NiIr)3

Alexandria ALEX

Alex-ID: agm005574166 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Nb2(NiIr)3
Alex-ID
agm005574166
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
111.71
ų
Cell a
3.7591
Å
Cell b
3.8581
Å
Cell c
7.7024
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2(NiIr)3
Nb
2.00 · 25.0%
Ni
3.00 · 37.5%
Ir
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-0.4152
eV/atom
Corrected total energy
-67.3958
eV
Raw total energy
-67.3958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_18_spg47

Decomposition

NbNi2Ir NbIr3

Computed at

2023-06-06 01:02:42.586155

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: agm005574166).

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 agm005574166
data_agm005574166
_cell_length_a     3.75909
_cell_length_b     3.85813
_cell_length_c     7.70243
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       111.70879
_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
  Nb1 Nb 0.00000 0.00000 0.74556 1.00000
  Nb2 Nb 0.00000 0.00000 0.25444 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.74180 1.00000
  Ir2 Ir 0.50000 0.50000 0.25820 1.00000
  Ir3 Ir 0.50000 0.00000 0.00000 1.00000
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