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Zr4Ru3

Alexandria ALEX

Alex-ID: agm005487479 · Space group: P6/mmm (#191)

Basic Information

Formula
Zr4Ru3
Alex-ID
agm005487479
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
130.58
ų
Cell a
5.3208
Å
Cell b
5.3208
Å
Cell c
5.3257
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Ru3
Zr
4.00 · 57.1%
Ru
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3043
eV/atom
Formation energy
-0.2495
eV/atom
Corrected total energy
-63.7665
eV
Raw total energy
-63.7665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
11.0310
Total magnetisation
0.8760
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

Zr3Ru2 ZrRu

Computed at

2023-03-18 03:18:39.812415

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: agm005487479).

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 agm005487479
data_agm005487479
_cell_length_a     5.32081
_cell_length_b     5.32081
_cell_length_c     5.32571
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       130.57588
_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 0.24608 1.00000
  Zr2 Zr 0.00000 0.00000 0.75392 1.00000
  Zr3 Zr 0.66667 0.33333 0.50000 1.00000
  Zr4 Zr 0.33333 0.66667 0.50000 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
  Ru3 Ru 0.50000 0.00000 0.00000 1.00000
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