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Zr3(NbIr)2

Alexandria ALEX

Alex-ID: agm011839652 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr3(NbIr)2
Alex-ID
agm011839652
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
131.01
ų
Cell a
3.3659
Å
Cell b
3.3659
Å
Cell c
11.8000
Å
α angle
81.91
°
β angle
98.09
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(NbIr)2
Zr
3.00 · 42.9%
Nb
2.00 · 28.6%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.5090
eV/atom
Corrected total energy
-67.0687
eV
Raw total energy
-67.0687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
6.3680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Nb7Ir Nb15Ir Zr5Ir3

Computed at

2025-06-30 10:00:31

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: agm011839652).

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 agm011839652
data_agm011839652
_cell_length_a     3.36590
_cell_length_b     3.36590
_cell_length_c     11.80002
_cell_angle_alpha  81.90781
_cell_angle_beta   98.09219
_cell_angle_gamma  89.95052
_cell_volume       131.00775
_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
  Zr1 Zr 0.86146 0.13854 0.22232 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Zr3 Zr 0.13854 0.86146 0.77768 1.00000
  Nb1 Nb 0.71681 0.28319 0.93544 1.00000
  Nb2 Nb 0.28319 0.71681 0.06456 1.00000
  Ir1 Ir 0.56834 0.43166 0.63651 1.00000
  Ir2 Ir 0.43166 0.56834 0.36349 1.00000
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