Navigation

HEAS Data Platform · Materials Science Database

ZrNbRu

Alexandria ALEX

Alex-ID: agm005689894 · Space group: Amm2 (#38)

Basic Information

Formula
ZrNbRu
Alex-ID
agm005689894
Elements
3
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
111.21
ų
Cell a
3.3773
Å
Cell b
3.3078
Å
Cell c
10.0907
Å
α angle
99.41
°
β angle
90.01
°
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
0.2739
eV/atom
Formation energy
-0.1571
eV/atom
Corrected total energy
-56.7300
eV
Raw total energy
-56.7300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
3.5449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_690_spg63

Decomposition

Nb15Ru ZrNb17 ZrRu

Computed at

2023-06-19 13:07:49.563515

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: agm005689894).

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 agm005689894
data_agm005689894
_cell_length_a     3.37733
_cell_length_b     3.30780
_cell_length_c     10.09067
_cell_angle_alpha  99.41440
_cell_angle_beta   90.00786
_cell_angle_gamma  89.99942
_cell_volume       111.20979
_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 0.05958 0.15480 0.30935 1.00000
  Zr2 Zr 0.05997 0.99000 0.98036 1.00000
  Nb1 Nb 0.55991 0.39726 0.79434 1.00000
  Nb2 Nb 0.05982 0.82390 0.64820 1.00000
  Ru1 Ru 0.55975 0.56981 0.13947 1.00000
  Ru2 Ru 0.55963 0.72655 0.45292 1.00000
Get direct link