Navigation

HEAS Data Platform · Materials Science Database

Zr5Ru3

Alexandria ALEX

Alex-ID: agm005489145 · Space group: Cmmm (#65)

Basic Information

Formula
Zr5Ru3
Alex-ID
agm005489145
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
148.77
ų
Cell a
5.7545
Å
Cell b
5.7545
Å
Cell c
4.7512
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Ru3
Zr
5.00 · 62.5%
Ru
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1016
eV/atom
Formation energy
-0.3841
eV/atom
Corrected total energy
-73.6409
eV
Raw total energy
-73.6409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
8.2042
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A3B5_1_spg65

Decomposition

Zr3Ru2 Zr

Computed at

2023-03-19 05:15:43.024546

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: agm005489145).

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 agm005489145
data_agm005489145
_cell_length_a     5.75455
_cell_length_b     5.75455
_cell_length_c     4.75116
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.98785
_cell_volume       148.77300
_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
  Zr2 Zr 0.50000 0.00000 0.00000 1.00000
  Zr3 Zr 0.00000 0.50000 0.00000 1.00000
  Zr4 Zr 0.73730 0.73730 0.50000 1.00000
  Zr5 Zr 0.26270 0.26270 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.75446 0.24554 0.50000 1.00000
  Ru3 Ru 0.24554 0.75446 0.50000 1.00000
Get direct link