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Zr7(RuRh)2

Alexandria ALEX

Alex-ID: agm008239485 · Space group: Imm2 (#44)

Basic Information

Formula
Zr7(RuRh)2
Alex-ID
agm008239485
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
221.64
ų
Cell a
8.7117
Å
Cell b
8.7117
Å
Cell c
8.7117
Å
α angle
158.03
°
β angle
115.46
°
γ angle
69.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr7(RuRh)2
Zr
7.00 · 63.6%
Ru
2.00 · 18.2%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1364
eV/atom
Formation energy
-0.4070
eV/atom
Corrected total energy
-97.5685
eV
Raw total energy
-97.5685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
11.8154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_766_spg44

Decomposition

Zr3Ru2 Zr2Rh

Computed at

2024-03-09 03:22:09.930200

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: agm008239485).

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 agm008239485
data_agm008239485
_cell_length_a     8.71169
_cell_length_b     8.71169
_cell_length_c     8.71169
_cell_angle_alpha  158.02994
_cell_angle_beta   115.46277
_cell_angle_gamma  69.06528
_cell_volume       221.64431
_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 0.94658 0.83257 0.11400 1.00000
  Zr2 Zr 0.57832 0.85193 0.72639 1.00000
  Zr3 Zr 0.94221 0.50000 0.44221 1.00000
  Zr4 Zr 0.52026 0.61123 0.90903 1.00000
  Zr5 Zr 0.29780 0.38877 0.90903 1.00000
  Zr6 Zr 0.28143 0.16743 0.11400 1.00000
  Zr7 Zr 0.87445 0.14807 0.72639 1.00000
  Ru1 Ru 0.20720 0.00000 0.20720 1.00000
  Ru2 Ru 0.65709 0.50000 0.15709 1.00000
  Rh1 Rh 0.16162 0.74122 0.42040 1.00000
  Rh2 Rh 0.67918 0.25878 0.42040 1.00000
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