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Y6Cu5Rh

Alexandria ALEX

Alex-ID: agm006077656 · Space group: Cmmm (#65)

Basic Information

Formula
Y6Cu5Rh
Alex-ID
agm006077656
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
252.42
ų
Cell a
4.9104
Å
Cell b
6.9634
Å
Cell c
7.7798
Å
α angle
90.00
°
β angle
71.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Cu5Rh
Y
6.00 · 50.0%
Rh
1.00 · 8.3%
Cu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.3220
eV/atom
Corrected total energy
-70.7933
eV
Raw total energy
-70.7933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
8.7111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Y2CuRh YCu

Computed at

2023-08-25 10:55:16.002428

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: agm006077656).

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 agm006077656
data_agm006077656
_cell_length_a     4.91041
_cell_length_b     6.96338
_cell_length_c     7.77978
_cell_angle_alpha  89.99955
_cell_angle_beta   71.60369
_cell_angle_gamma  89.99859
_cell_volume       252.42030
_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 0.83530 0.75131 0.32942 1.00000
  Y2 Y 0.83528 0.24869 0.32942 1.00000
  Y3 Y 0.50001 0.24597 1.00000 1.00000
  Y4 Y 0.49999 0.75403 0.00000 1.00000
  Y5 Y 0.16472 0.75131 0.67058 1.00000
  Y6 Y 0.16470 0.24869 0.67058 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.66436 0.50000 0.67128 1.00000
  Cu2 Cu 0.33003 0.00000 0.33993 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Cu4 Cu 0.66997 1.00000 0.66007 1.00000
  Cu5 Cu 0.33564 0.50000 0.32872 1.00000
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