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Zr6InIr

Alexandria ALEX

Alex-ID: agm003767720 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Zr6InIr
Alex-ID
agm003767720
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
171.58
ų
Cell a
8.0998
Å
Cell b
7.6409
Å
Cell c
5.5687
Å
α angle
46.65
°
β angle
43.31
°
γ angle
57.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6InIr
Zr
6.00 · 75.0%
In
1.00 · 12.5%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-0.3095
eV/atom
Corrected total energy
-65.3952
eV
Raw total energy
-65.3952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
10.0498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_227_spg2

Decomposition

Zr3Ir Zr3In

Computed at

2022-04-20 08:17:59.986685

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: agm003767720).

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 agm003767720
data_agm003767720
_cell_length_a     8.09982
_cell_length_b     7.64086
_cell_length_c     5.56869
_cell_angle_alpha  46.65481
_cell_angle_beta   43.30841
_cell_angle_gamma  57.94277
_cell_volume       171.57879
_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 0.01388 0.46290 0.76231 1.00000
  Zr2 Zr 0.76068 0.98733 0.71719 1.00000
  Zr3 Zr 0.53669 0.23888 0.21163 1.00000
  Zr4 Zr 0.23932 0.01267 0.28281 1.00000
  Zr5 Zr 0.98612 0.53710 0.23769 1.00000
  Zr6 Zr 0.46331 0.76112 0.78837 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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