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Nb2FeIr2

Alexandria ALEX

Alex-ID: agm002977249 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Nb2FeIr2
Alex-ID
agm002977249
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
164.77
ų
Cell a
7.3783
Å
Cell b
7.3783
Å
Cell c
3.0267
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2FeIr2
Nb
4.00 · 40.0%
Ir
4.00 · 40.0%
Fe
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4272
eV/atom
Formation energy
0.0018
eV/atom
Corrected total energy
-92.6307
eV
Raw total energy
-92.6307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5469
Total magnetisation
-0.0544
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Nb2Fe3Ir NbIr3 NbIr

Computed at

2017-11-03 06:14:39

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: agm002977249).

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 agm002977249
data_agm002977249
_cell_length_a     7.37833
_cell_length_b     7.37833
_cell_length_c     3.02670
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.77258
_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 0.16970 0.66970 0.50000 1.00000
  Nb2 Nb 0.66970 0.83030 0.50000 1.00000
  Nb3 Nb 0.83030 0.33030 0.50000 1.00000
  Nb4 Nb 0.33030 0.16970 0.50000 1.00000
  Ir1 Ir 0.36740 0.86740 0.00000 1.00000
  Ir2 Ir 0.86740 0.63260 0.00000 1.00000
  Ir3 Ir 0.63260 0.13260 0.00000 1.00000
  Ir4 Ir 0.13260 0.36740 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
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