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Y2Ge2RuRh

Alexandria ALEX

Alex-ID: agm044851287 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Y2Ge2RuRh
Alex-ID
agm044851287
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
227.58
ų
Cell a
4.3784
Å
Cell b
7.0086
Å
Cell c
7.4163
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ge2RuRh
Y
4.00 · 33.3%
Ge
4.00 · 33.3%
Ru
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.8666
eV/atom
Corrected total energy
-87.9752
eV
Raw total energy
-87.9752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_86_spg4

Decomposition

YGeRu YGeRh

Computed at

2025-02-02 02:24:45

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: agm044851287).

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 agm044851287
data_agm044851287
_cell_length_a     4.37842
_cell_length_b     7.00860
_cell_length_c     7.41635
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.58239
_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 0.00000 0.50762 0.44206 1.00000
  Y2 Y 0.00000 0.00762 0.55794 1.00000
  Y3 Y 0.50000 0.49480 0.05769 1.00000
  Y4 Y 0.50000 0.99480 0.94231 1.00000
  Ge1 Ge 0.00000 0.20455 0.13960 1.00000
  Ge2 Ge 0.00000 0.70455 0.86040 1.00000
  Ge3 Ge 0.50000 0.79327 0.35251 1.00000
  Ge4 Ge 0.50000 0.29327 0.64749 1.00000
  Ru1 Ru 0.00000 0.84482 0.18475 1.00000
  Ru2 Ru 0.00000 0.34482 0.81525 1.00000
  Rh1 Rh 0.50000 0.15537 0.31725 1.00000
  Rh2 Rh 0.50000 0.65537 0.68275 1.00000
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