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Y8Cu4Ru

Alexandria ALEX

Alex-ID: agm097989508 · Space group: Pm (#6)

Basic Information

Formula
Y8Cu4Ru
Alex-ID
agm097989508
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
316.17
ų
Cell a
4.8898
Å
Cell b
7.1014
Å
Cell c
9.3196
Å
α angle
102.31
°
β angle
89.98
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Cu4Ru
Y
8.00 · 61.5%
Cu
4.00 · 30.8%
Ru
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1039
eV/atom
Formation energy
-0.1323
eV/atom
Corrected total energy
-79.3398
eV
Raw total energy
-79.3398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0311
eV
DOS at Fermi level
11.5948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1597_spg6

Decomposition

Y3Ru YCu Y

Computed at

2025-06-15 06:26:53

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: agm097989508).

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 agm097989508
data_agm097989508
_cell_length_a     4.88977
_cell_length_b     7.10143
_cell_length_c     9.31962
_cell_angle_alpha  102.31334
_cell_angle_beta   89.98248
_cell_angle_gamma  89.98317
_cell_volume       316.17312
_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 0.26982 0.12396 0.39513 1.00000
  Y2 Y 0.26907 0.26021 0.89602 1.00000
  Y3 Y 0.26969 0.61122 0.26632 1.00000
  Y4 Y 0.26942 0.73749 0.85811 1.00000
  Y5 Y 0.76976 0.30581 0.17685 1.00000
  Y6 Y 0.76945 0.30444 0.63998 1.00000
  Y7 Y 0.76980 0.84607 0.13637 1.00000
  Y8 Y 0.76901 0.76006 0.54127 1.00000
  Cu1 Cu 0.76850 0.01382 0.84790 1.00000
  Cu2 Cu 0.26828 0.95974 0.64085 1.00000
  Cu3 Cu 0.76849 0.49797 0.93744 1.00000
  Cu4 Cu 0.26874 0.51857 0.55248 1.00000
  Ru1 Ru 0.26997 0.06063 0.11126 1.00000
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