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Zr(InRu)2

Alexandria ALEX

Alex-ID: agm005407062 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr(InRu)2
Alex-ID
agm005407062
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
99.03
ų
Cell a
7.0806
Å
Cell b
7.0806
Å
Cell c
7.0806
Å
α angle
148.06
°
β angle
148.06
°
γ angle
45.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(InRu)2
Zr
1.00 · 20.0%
In
2.00 · 40.0%
Ru
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5630
eV/atom
Formation energy
0.2104
eV/atom
Corrected total energy
-31.5872
eV
Raw total energy
-31.5872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
6.4038
Total magnetisation
0.4160
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Zr2InRu3 In3Ru

Computed at

2023-03-17 22:19:05.204430

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: agm005407062).

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 agm005407062
data_agm005407062
_cell_length_a     7.08058
_cell_length_b     7.08058
_cell_length_c     7.08058
_cell_angle_alpha  148.05738
_cell_angle_beta   148.05738
_cell_angle_gamma  45.80067
_cell_volume       99.03085
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.25000 0.75000 0.50000 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
  Ru1 Ru 0.59541 0.59541 0.00000 1.00000
  Ru2 Ru 0.40459 0.40459 0.00000 1.00000
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