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Zr3In3Ru2

Alexandria ALEX

Alex-ID: agm008917254 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Zr3In3Ru2
Alex-ID
agm008917254
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
160.32
ų
Cell a
8.7256
Å
Cell b
8.7256
Å
Cell c
8.7256
Å
α angle
150.91
°
β angle
150.17
°
γ angle
42.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3In3Ru2
Zr
3.00 · 37.5%
In
3.00 · 37.5%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
-0.3446
eV/atom
Corrected total energy
-55.2617
eV
Raw total energy
-55.2617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
5.6424
Total magnetisation
0.4359
μB

Additional Information

Prototype ID

A2B3C3_1478_spg71

Decomposition

Zr2In5 Zr5InRu6 ZrRu

Computed at

2024-03-09 00:50:40.181975

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: agm008917254).

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 agm008917254
data_agm008917254
_cell_length_a     8.72557
_cell_length_b     8.72557
_cell_length_c     8.72557
_cell_angle_alpha  150.90515
_cell_angle_beta   150.16670
_cell_angle_gamma  42.15837
_cell_volume       160.31729
_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 0.64982 0.64982 0.00000 1.00000
  Zr2 Zr 0.35018 0.35018 0.00000 1.00000
  Zr3 Zr 0.00000 0.50000 0.50000 1.00000
  In1 In 0.14133 0.14133 0.00000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  In3 In 0.85867 0.85867 0.00000 1.00000
  Ru1 Ru 0.24768 0.74768 0.50000 1.00000
  Ru2 Ru 0.75232 0.25232 0.50000 1.00000
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