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ZnRu2Rh

Alexandria ALEX

Alex-ID: agm002905367 · Space group: I-42d (#122)

Basic Information

Formula
ZnRu2Rh
Alex-ID
agm002905367
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
123.68
ų
Cell a
6.9303
Å
Cell b
6.9303
Å
Cell c
5.5358
Å
α angle
51.25
°
β angle
51.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnRu2Rh
Ru
4.00 · 50.0%
Zn
2.00 · 25.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8536
eV/atom
Formation energy
0.6629
eV/atom
Corrected total energy
-49.0595
eV
Raw total energy
-49.0595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.2783
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ru ZnRh

Computed at

2023-03-27 07:07:46.624844

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: agm002905367).

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 agm002905367
data_agm002905367
_cell_length_a     6.93031
_cell_length_b     6.93031
_cell_length_c     5.53582
_cell_angle_alpha  51.24794
_cell_angle_beta   51.24794
_cell_angle_gamma  90.00000
_cell_volume       123.67615
_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
  Ru1 Ru 0.63133 0.12500 0.25000 1.00000
  Ru2 Ru 0.11867 0.62500 0.25000 1.00000
  Ru3 Ru 0.37500 0.36867 0.75000 1.00000
  Ru4 Ru 0.87500 0.88133 0.75000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
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