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Zr5(In2Ir)2

Alexandria ALEX

Alex-ID: agm012439978 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Zr5(In2Ir)2
Alex-ID
agm012439978
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
462.03
ų
Cell a
3.4090
Å
Cell b
7.6869
Å
Cell c
17.6319
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5(In2Ir)2
Zr
10.00 · 45.5%
In
8.00 · 36.4%
Ir
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5439
eV/atom
Corrected total energy
-155.0479
eV
Raw total energy
-155.0479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0377
eV
DOS at Fermi level
5.4494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_118_spg55

Decomposition

Zr5(In2Ir)2

Computed at

2024-11-26 12:11:00.458809

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: agm012439978).

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 agm012439978
data_agm012439978
_cell_length_a     3.40896
_cell_length_b     7.68690
_cell_length_c     17.63189
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       462.03221
_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 0.50000 0.63866 0.91987 1.00000
  Zr2 Zr 0.50000 0.25939 0.77791 1.00000
  Zr3 Zr 0.50000 0.13866 0.58013 1.00000
  Zr4 Zr 0.50000 0.75939 0.72209 1.00000
  Zr5 Zr 0.50000 0.86134 0.41987 1.00000
  Zr6 Zr 0.50000 0.74061 0.22209 1.00000
  Zr7 Zr 0.50000 0.50000 0.50000 1.00000
  Zr8 Zr 0.50000 0.24061 0.27791 1.00000
  Zr9 Zr 0.50000 0.00000 0.00000 1.00000
  Zr10 Zr 0.50000 0.36134 0.08013 1.00000
  In1 In 0.00000 0.30093 0.93319 1.00000
  In2 In 0.00000 0.06071 0.14889 1.00000
  In3 In 0.00000 0.93929 0.85111 1.00000
  In4 In 0.00000 0.56071 0.35111 1.00000
  In5 In 0.00000 0.80093 0.56681 1.00000
  In6 In 0.00000 0.43929 0.64889 1.00000
  In7 In 0.00000 0.19907 0.43319 1.00000
  In8 In 0.00000 0.69907 0.06681 1.00000
  Ir1 Ir 0.00000 0.05030 0.69310 1.00000
  Ir2 Ir 0.00000 0.94970 0.30690 1.00000
  Ir3 Ir 0.00000 0.55030 0.80690 1.00000
  Ir4 Ir 0.00000 0.44970 0.19310 1.00000
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