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ZrUNb2(Ni8Ru3)2

Alexandria ALEX

Alex-ID: agm010822017 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
ZrUNb2(Ni8Ru3)2
Alex-ID
agm010822017
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
339.83
ų
Cell a
6.4478
Å
Cell b
6.4478
Å
Cell c
12.0072
Å
α angle
88.90
°
β angle
88.90
°
γ angle
42.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrUNb2(Ni8Ru3)2
Zr
1.00 · 3.8%
U
1.00 · 3.8%
Nb
2.00 · 7.7%
Ni
16.00 · 61.5%
Ru
6.00 · 23.1%

Energy & Stability

Energy above hull
0.1100
eV/atom
Formation energy
-0.1151
eV/atom
Corrected total energy
-191.1659
eV
Raw total energy
-191.1659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
41.6125
Total magnetisation
-1.1226
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

UNi4Ru Zr2Ni7 Ni Ru NbNi3

Computed at

2024-07-11 07:26:48.016407

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: agm010822017).

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 agm010822017
data_agm010822017
_cell_length_a     6.44775
_cell_length_b     6.44775
_cell_length_c     12.00719
_cell_angle_alpha  88.90162
_cell_angle_beta   88.90162
_cell_angle_gamma  42.91615
_cell_volume       339.83399
_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 0.99206 0.99206 0.99232 1.00000
  U1 U 0.48932 0.48932 0.48824 1.00000
  Nb1 Nb 0.68197 0.68197 0.68231 1.00000
  Nb2 Nb 0.18117 0.18117 0.18066 1.00000
  Ni1 Ni 0.60244 0.60244 0.90034 1.00000
  Ni2 Ni 0.10089 0.10089 0.39970 1.00000
  Ni3 Ni 0.90112 0.90112 0.60182 1.00000
  Ni4 Ni 0.39891 0.39891 0.10129 1.00000
  Ni5 Ni 0.10868 0.10868 0.60887 1.00000
  Ni6 Ni 0.60793 0.60793 0.10776 1.00000
  Ni7 Ni 0.39080 0.39080 0.89080 1.00000
  Ni8 Ni 0.88815 0.88815 0.38845 1.00000
  Ni9 Ni 0.75395 0.25120 0.75214 1.00000
  Ni10 Ni 0.24870 0.75089 0.24736 1.00000
  Ni11 Ni 0.25120 0.75395 0.75214 1.00000
  Ni12 Ni 0.75089 0.24870 0.24736 1.00000
  Ni13 Ni 0.49960 0.99997 0.50156 1.00000
  Ni14 Ni 0.99963 0.50007 0.00100 1.00000
  Ni15 Ni 0.99997 0.49960 0.50156 1.00000
  Ni16 Ni 0.50007 0.99963 0.00100 1.00000
  Ru1 Ru 0.33326 0.33326 0.67443 1.00000
  Ru2 Ru 0.82541 0.82541 0.17667 1.00000
  Ru3 Ru 0.17916 0.17916 0.82729 1.00000
  Ru4 Ru 0.67188 0.67188 0.33182 1.00000
  Ru5 Ru 0.82131 0.82131 0.82148 1.00000
  Ru6 Ru 0.32155 0.32155 0.32162 1.00000
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