Navigation

HEAS Data Platform · Materials Science Database

YAlRu

Alexandria ALEX

Alex-ID: agm017686002 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
YAlRu
Alex-ID
agm017686002
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
127.93
ų
Cell a
4.4476
Å
Cell b
4.4476
Å
Cell c
6.4674
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAlRu
Y
2.00 · 33.3%
Al
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-0.5615
eV/atom
Corrected total energy
-42.3380
eV
Raw total energy
-42.3380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
2.8789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_600_spg11

Decomposition

YAlRu

Computed at

2025-04-13 21:03:16

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: agm017686002).

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 agm017686002
data_agm017686002
_cell_length_a     4.44764
_cell_length_b     4.44764
_cell_length_c     6.46738
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       127.93443
_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
  Y1 Y 0.50000 0.00000 0.79615 1.00000
  Y2 Y 0.00000 0.50000 0.20385 1.00000
  Al1 Al 0.50000 0.00000 0.31507 1.00000
  Al2 Al 0.00000 0.50000 0.68493 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
Get direct link