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Zn2Ir3

Alexandria ALEX

Alex-ID: agm005508257 · Space group: Fdd2 (#43)

Basic Information

Formula
Zn2Ir3
Alex-ID
agm005508257
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
144.38
ų
Cell a
7.9820
Å
Cell b
6.9766
Å
Cell c
5.1669
Å
α angle
80.69
°
β angle
59.60
°
γ angle
39.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Ir3
Zn
4.00 · 40.0%
Ir
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1821
eV/atom
Formation energy
0.0302
eV/atom
Corrected total energy
-57.9764
eV
Raw total energy
-57.9764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
8.5997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

ZnIr Ir

Computed at

2023-03-20 13:26:48.486801

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: agm005508257).

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 agm005508257
data_agm005508257
_cell_length_a     7.98201
_cell_length_b     6.97664
_cell_length_c     5.16689
_cell_angle_alpha  80.69435
_cell_angle_beta   59.60337
_cell_angle_gamma  39.70228
_cell_volume       144.38151
_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
  Zn1 Zn 0.90292 0.19450 0.55113 1.00000
  Zn2 Zn 0.35145 0.55113 0.19450 1.00000
  Zn3 Zn 0.05550 0.34708 0.89855 1.00000
  Zn4 Zn 0.69887 0.89855 0.34708 1.00000
  Ir1 Ir 0.46617 0.73008 0.44783 1.00000
  Ir2 Ir 0.35592 0.44783 0.73008 1.00000
  Ir3 Ir 0.51992 0.78383 0.89408 1.00000
  Ir4 Ir 0.80217 0.89408 0.78383 1.00000
  Ir5 Ir 0.92353 0.07647 0.07647 1.00000
  Ir6 Ir 0.17353 0.32647 0.32647 1.00000
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