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Y6Ge8Ru

Alexandria ALEX

Alex-ID: agm073004151 · Space group: P-1 (#2)

Basic Information

Formula
Y6Ge8Ru
Alex-ID
agm073004151
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
339.00
ų
Cell a
5.7142
Å
Cell b
7.2347
Å
Cell c
8.8537
Å
α angle
107.36
°
β angle
103.27
°
γ angle
90.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Ge8Ru
Y
6.00 · 40.0%
Ge
8.00 · 53.3%
Ru
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0910
eV/atom
Formation energy
-0.7089
eV/atom
Corrected total energy
-95.6266
eV
Raw total energy
-95.6266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0492
eV
DOS at Fermi level
8.2110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_252_spg148

Decomposition

Y3Ge4 Y2Ge5Ru3 YGe

Computed at

2024-10-06 08:03:39.418850

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: agm073004151).

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 agm073004151
data_agm073004151
_cell_length_a     5.71422
_cell_length_b     7.23470
_cell_length_c     8.85368
_cell_angle_alpha  107.36067
_cell_angle_beta   103.27284
_cell_angle_gamma  90.18604
_cell_volume       338.99570
_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 0.85316 0.68794 0.40335 1.00000
  Y2 Y 0.73652 0.35079 0.91022 1.00000
  Y3 Y 0.45853 0.83880 0.76872 1.00000
  Y4 Y 0.14684 0.31206 0.59665 1.00000
  Y5 Y 0.26348 0.64921 0.08978 1.00000
  Y6 Y 0.54147 0.16120 0.23128 1.00000
  Ge1 Ge 0.64471 0.42044 0.58972 1.00000
  Ge2 Ge 0.35529 0.57956 0.41028 1.00000
  Ge3 Ge 0.98402 0.68152 0.77232 1.00000
  Ge4 Ge 0.73328 0.77895 0.08619 1.00000
  Ge5 Ge 0.90322 0.00520 0.69817 1.00000
  Ge6 Ge 0.01598 0.31848 0.22768 1.00000
  Ge7 Ge 0.26672 0.22105 0.91381 1.00000
  Ge8 Ge 0.09678 0.99480 0.30183 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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