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Zr2NbRu3

Alexandria ALEX

Alex-ID: agm005774841 · Space group: Cmmm (#65)

Basic Information

Formula
Zr2NbRu3
Alex-ID
agm005774841
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
102.36
ų
Cell a
3.2225
Å
Cell b
4.6078
Å
Cell c
7.2685
Å
α angle
108.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2NbRu3
Zr
2.00 · 33.3%
Nb
1.00 · 16.7%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.4856
eV/atom
Corrected total energy
-57.9074
eV
Raw total energy
-57.9074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_570_spg65

Decomposition

Nb3Ru5 Nb5Ru3 ZrRu

Computed at

2023-08-25 12:11:55.030935

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: agm005774841).

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 agm005774841
data_agm005774841
_cell_length_a     3.22252
_cell_length_b     4.60775
_cell_length_c     7.26851
_cell_angle_alpha  108.47961
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       102.36182
_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 0.33482 0.66964 1.00000
  Zr2 Zr 0.00000 0.66518 0.33036 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.83748 0.67495 1.00000
  Ru3 Ru 0.50000 0.16252 0.32505 1.00000
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