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Al2NiRu

Alexandria ALEX

Alex-ID: agm069596271 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Al2NiRu
Alex-ID
agm069596271
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
102.88
ų
Cell a
6.5015
Å
Cell b
6.5015
Å
Cell c
3.0570
Å
α angle
90.00
°
β angle
90.00
°
γ angle
127.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2NiRu
Al
4.00 · 50.0%
Ni
2.00 · 25.0%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.7268
eV/atom
Corrected total energy
-50.9164
eV
Raw total energy
-50.9164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1347
eV
DOS at Fermi level
2.0327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_100_spg11

Decomposition

Al2NiRu

Computed at

2025-02-21 22:36:42

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: agm069596271).

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 agm069596271
data_agm069596271
_cell_length_a     6.50149
_cell_length_b     6.50149
_cell_length_c     3.05697
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  127.23279
_cell_volume       102.87990
_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
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Al3 Al 0.74989 0.74989 0.00000 1.00000
  Al4 Al 0.25011 0.25011 0.00000 1.00000
  Ni1 Ni 0.62067 0.37933 0.50000 1.00000
  Ni2 Ni 0.37933 0.62067 0.50000 1.00000
  Ru1 Ru 0.87081 0.12919 0.50000 1.00000
  Ru2 Ru 0.12919 0.87081 0.50000 1.00000
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