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Zr4Ir2N

Alexandria ALEX

Alex-ID: agm003448603 · Space group: C2/m (#12)

Basic Information

Formula
Zr4Ir2N
Alex-ID
agm003448603
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.79
ų
Cell a
3.4042
Å
Cell b
5.5897
Å
Cell c
7.0952
Å
α angle
100.39
°
β angle
103.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Ir2N
Zr
4.00 · 57.1%
Ir
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2425
eV/atom
Formation energy
-0.8690
eV/atom
Corrected total energy
-65.9498
eV
Raw total energy
-65.9498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_902_spg12

Decomposition

Zr4Ir2N

Computed at

2022-02-18 09:16:27.730962

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: agm003448603).

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 agm003448603
data_agm003448603
_cell_length_a     3.40418
_cell_length_b     5.58967
_cell_length_c     7.09524
_cell_angle_alpha  100.38627
_cell_angle_beta   103.88016
_cell_angle_gamma  90.00000
_cell_volume       128.78789
_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 0.85449 0.14882 0.70899 1.00000
  Zr2 Zr 0.14551 0.85118 0.29101 1.00000
  Zr3 Zr 0.56368 0.26781 0.12736 1.00000
  Zr4 Zr 0.43632 0.73219 0.87264 1.00000
  Ir1 Ir 0.77135 0.67653 0.54271 1.00000
  Ir2 Ir 0.22865 0.32347 0.45729 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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