Navigation

HEAS Data Platform · Materials Science Database

Y8Cu2Rh

Alexandria ALEX

Alex-ID: agm006015013 · Space group: Cm (#8)

Basic Information

Formula
Y8Cu2Rh
Alex-ID
agm006015013
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
301.68
ų
Cell a
5.9334
Å
Cell b
7.7383
Å
Cell c
7.7383
Å
α angle
114.96
°
β angle
100.86
°
γ angle
100.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Cu2Rh
Y
8.00 · 72.7%
Rh
1.00 · 9.1%
Cu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1605
eV/atom
Formation energy
-0.1103
eV/atom
Corrected total energy
-68.5893
eV
Raw total energy
-68.5893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9768
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB2C8_1400_spg5

Decomposition

Y3Rh YCu Y

Computed at

2023-10-12 11:06:33.583337

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: agm006015013).

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 agm006015013
data_agm006015013
_cell_length_a     5.93343
_cell_length_b     7.73832
_cell_length_c     7.73832
_cell_angle_alpha  114.96333
_cell_angle_beta   100.86081
_cell_angle_gamma  100.86082
_cell_volume       301.67513
_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 0.59017 0.34246 0.08938 1.00000
  Y2 Y 0.59017 0.08938 0.34246 1.00000
  Y3 Y 0.17636 0.36568 0.36568 1.00000
  Y4 Y 0.98725 0.20764 0.79656 1.00000
  Y5 Y 0.98725 0.79656 0.20764 1.00000
  Y6 Y 0.80357 0.64093 0.64093 1.00000
  Y7 Y 0.36842 0.91364 0.66121 1.00000
  Y8 Y 0.36842 0.66121 0.91364 1.00000
  Rh1 Rh 0.14023 0.00380 0.00380 1.00000
  Cu1 Cu 0.49391 0.70157 0.31105 1.00000
  Cu2 Cu 0.49391 0.31105 0.70157 1.00000
Get direct link