Navigation

HEAS Data Platform · Materials Science Database

Zr2AlNi(BRu2)2

Alexandria ALEX

Alex-ID: agm011365591 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Zr2AlNi(BRu2)2
Alex-ID
agm011365591
Elements
5
Sites
20
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
267.59
ų
Cell a
3.0887
Å
Cell b
9.2219
Å
Cell c
9.3947
Å
α angle
89.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2AlNi(BRu2)2
Zr
4.00 · 20.0%
Al
2.00 · 10.0%
Ni
2.00 · 10.0%
B
4.00 · 20.0%
Ru
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-0.6602
eV/atom
Corrected total energy
-167.3729
eV
Raw total energy
-167.3729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
8.8072
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E4_11_spg10

Decomposition

Zr2AlNi(BRu2)2

Computed at

2024-04-06 15:33:44

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: agm011365591).

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 agm011365591
data_agm011365591
_cell_length_a     3.08874
_cell_length_b     9.22194
_cell_length_c     9.39465
_cell_angle_alpha  89.48805
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.58857
_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 0.82524 0.67929 1.00000
  Zr2 Zr 0.00000 0.17476 0.32071 1.00000
  Zr3 Zr 0.00000 0.67611 0.17319 1.00000
  Zr4 Zr 0.00000 0.32389 0.82681 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.28005 0.56915 1.00000
  Ni2 Ni 0.50000 0.71995 0.43085 1.00000
  B1 B 0.00000 0.37645 0.12462 1.00000
  B2 B 0.00000 0.62355 0.87538 1.00000
  B3 B 0.00000 0.12448 0.62383 1.00000
  B4 B 0.00000 0.87552 0.37617 1.00000
  Ru1 Ru 0.50000 0.21402 0.07306 1.00000
  Ru2 Ru 0.50000 0.78598 0.92694 1.00000
  Ru3 Ru 0.50000 0.43289 0.28866 1.00000
  Ru4 Ru 0.50000 0.56711 0.71134 1.00000
  Ru5 Ru 0.50000 0.92347 0.21964 1.00000
  Ru6 Ru 0.50000 0.07653 0.78036 1.00000
  Ru7 Ru 0.50000 0.00000 0.50000 1.00000
  Ru8 Ru 0.50000 0.50000 0.00000 1.00000
Get direct link