Navigation

HEAS Data Platform · Materials Science Database

ZrNbRu

Alexandria ALEX

Alex-ID: agm017357445 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
ZrNbRu
Alex-ID
agm017357445
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
108.45
ų
Cell a
3.2184
Å
Cell b
3.2184
Å
Cell c
10.4703
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNbRu
Zr
2.00 · 33.3%
Nb
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1163
eV/atom
Formation energy
-0.3146
eV/atom
Corrected total energy
-57.6753
eV
Raw total energy
-57.6753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5094
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_484_spg2

Decomposition

Nb15Ru ZrNb17 ZrRu

Computed at

2025-04-15 23:31:09

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: agm017357445).

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 agm017357445
data_agm017357445
_cell_length_a     3.21841
_cell_length_b     3.21841
_cell_length_c     10.47030
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       108.45336
_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 0.50000 0.00000 0.90038 1.00000
  Zr2 Zr 0.00000 0.50000 0.09962 1.00000
  Nb1 Nb 0.50000 0.00000 0.58591 1.00000
  Nb2 Nb 0.00000 0.50000 0.41409 1.00000
  Ru1 Ru 0.50000 0.00000 0.26940 1.00000
  Ru2 Ru 0.00000 0.50000 0.73060 1.00000
Get direct link