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Al4NiOs2Ru

Alexandria ALEX

Alex-ID: agm034903333 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Al4NiOs2Ru
Alex-ID
agm034903333
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
106.94
ų
Cell a
4.2039
Å
Cell b
4.2039
Å
Cell c
6.0511
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4NiOs2Ru
Al
4.00 · 50.0%
Ni
1.00 · 12.5%
Os
2.00 · 25.0%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.5432
eV/atom
Corrected total energy
-56.8471
eV
Raw total energy
-56.8471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4137
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_85_spg111

Decomposition

Al2NiRu Al2Os Os

Computed at

2025-07-01 15:40:22

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: agm034903333).

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 agm034903333
data_agm034903333
_cell_length_a     4.20385
_cell_length_b     4.20385
_cell_length_c     6.05106
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       106.93678
_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 0.25209 1.00000
  Al2 Al 0.00000 0.50000 0.74791 1.00000
  Al3 Al 0.50000 0.00000 0.25209 1.00000
  Al4 Al 0.50000 0.00000 0.74791 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
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