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Y3(GaRu)4

Alexandria ALEX

Alex-ID: agm005708257 · Space group: C2/m (#12)

Basic Information

Formula
Y3(GaRu)4
Alex-ID
agm005708257
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.93
ų
Cell a
4.3500
Å
Cell b
3.5902
Å
Cell c
13.5723
Å
α angle
83.76
°
β angle
80.74
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(GaRu)4
Y
3.00 · 27.3%
Ga
4.00 · 36.4%
Ru
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1152
eV/atom
Formation energy
-0.4320
eV/atom
Corrected total energy
-73.3614
eV
Raw total energy
-73.3614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7868
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

YGaRu Y2Ga4Ru3 YRu2

Computed at

2023-07-02 00:07:35.533789

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: agm005708257).

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 agm005708257
data_agm005708257
_cell_length_a     4.34997
_cell_length_b     3.59022
_cell_length_c     13.57228
_cell_angle_alpha  83.76294
_cell_angle_beta   80.74328
_cell_angle_gamma  90.01972
_cell_volume       207.93006
_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 0.64558 0.11593 0.70972 1.00000
  Y2 Y 0.35439 0.88409 0.29028 1.00000
  Y3 Y 0.99998 0.00001 0.00000 1.00000
  Ga1 Ga 0.55026 0.54001 0.89964 1.00000
  Ga2 Ga 0.44970 0.46000 0.10037 1.00000
  Ga3 Ga 0.80937 0.36024 0.37976 1.00000
  Ga4 Ga 0.19061 0.63980 0.62023 1.00000
  Ru1 Ru 0.09489 0.57462 0.81069 1.00000
  Ru2 Ru 0.25563 0.19533 0.48758 1.00000
  Ru3 Ru 0.74436 0.80472 0.51241 1.00000
  Ru4 Ru 0.90508 0.42540 0.18932 1.00000
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