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Zn2Ru

Alexandria ALEX

Alex-ID: agm005474696 · Space group: Cmcm (#63)

Basic Information

Formula
Zn2Ru
Alex-ID
agm005474696
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
83.89
ų
Cell a
6.4962
Å
Cell b
6.4962
Å
Cell c
4.0743
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Ru
Zn
4.00 · 66.7%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1367
eV/atom
Formation energy
0.0103
eV/atom
Corrected total energy
-23.6030
eV
Raw total energy
-23.6030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
5.2405
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2_3_spg63

Decomposition

Zn3Ru Ru

Computed at

2023-03-22 02:21:38.176116

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: agm005474696).

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 agm005474696
data_agm005474696
_cell_length_a     6.49621
_cell_length_b     6.49621
_cell_length_c     4.07434
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.79632
_cell_volume       83.89220
_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
  Zn1 Zn 0.08064 0.91936 0.75000 1.00000
  Zn2 Zn 0.91936 0.08064 0.25000 1.00000
  Zn3 Zn 0.74993 0.25007 0.75000 1.00000
  Zn4 Zn 0.25007 0.74993 0.25000 1.00000
  Ru1 Ru 0.41456 0.58544 0.75000 1.00000
  Ru2 Ru 0.58544 0.41456 0.25000 1.00000
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