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Zn2Ru3

Alexandria ALEX

Alex-ID: agm005508348 · Space group: Fdd2 (#43)

Basic Information

Formula
Zn2Ru3
Alex-ID
agm005508348
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
141.04
ų
Cell a
7.9907
Å
Cell b
7.0593
Å
Cell c
5.0441
Å
α angle
80.77
°
β angle
60.69
°
γ angle
38.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Ru3
Zn
4.00 · 40.0%
Ru
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2593
eV/atom
Formation energy
0.1835
eV/atom
Corrected total energy
-58.9331
eV
Raw total energy
-58.9331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0393
eV
DOS at Fermi level
15.0686
Total magnetisation
-0.0027
μB

Additional Information

Prototype ID

A2B3_588_spg43

Decomposition

Zn3Ru Ru

Computed at

2023-03-20 13:51:33.062902

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: agm005508348).

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 agm005508348
data_agm005508348
_cell_length_a     7.99067
_cell_length_b     7.05929
_cell_length_c     5.04411
_cell_angle_alpha  80.76760
_cell_angle_beta   60.69151
_cell_angle_gamma  38.54089
_cell_volume       141.04084
_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 0.94190 0.15805 0.55006 1.00000
  Zn2 Zn 0.34998 0.55006 0.15805 1.00000
  Zn3 Zn 0.09195 0.30810 0.90002 1.00000
  Zn4 Zn 0.69994 0.90002 0.30810 1.00000
  Ru1 Ru 0.49188 0.70129 0.49562 1.00000
  Ru2 Ru 0.31121 0.49562 0.70129 1.00000
  Ru3 Ru 0.54871 0.75812 0.93879 1.00000
  Ru4 Ru 0.75438 0.93879 0.75812 1.00000
  Ru5 Ru 0.90503 0.09497 0.09497 1.00000
  Ru6 Ru 0.15503 0.34497 0.34497 1.00000
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