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Nb3ZnIr4

Alexandria ALEX

Alex-ID: agm005991043 · Space group: P4/mmm (#123)

Basic Information

Formula
Nb3ZnIr4
Alex-ID
agm005991043
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
125.54
ų
Cell a
2.8966
Å
Cell b
2.8966
Å
Cell c
14.9625
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3ZnIr4
Nb
3.00 · 37.5%
Ir
4.00 · 50.0%
Zn
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.4518
eV/atom
Corrected total energy
-70.5456
eV
Raw total energy
-70.5456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2308
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

NbZnIr NbIr3 NbIr

Computed at

2023-10-09 04:31:16.691382

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: agm005991043).

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 agm005991043
data_agm005991043
_cell_length_a     2.89658
_cell_length_b     2.89658
_cell_length_c     14.96252
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       125.53838
_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 0.50000 0.50000 0.23987 1.00000
  Nb2 Nb 0.50000 0.50000 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.76013 1.00000
  Ir1 Ir 0.00000 0.00000 0.88460 1.00000
  Ir2 Ir 0.00000 0.00000 0.11540 1.00000
  Ir3 Ir 0.00000 0.00000 0.37095 1.00000
  Ir4 Ir 0.00000 0.00000 0.62905 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
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