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Y6CuAg3Rh2

Alexandria ALEX

Alex-ID: agm035404516 · Space group: P2/m (#10)

Basic Information

Formula
Y6CuAg3Rh2
Alex-ID
agm035404516
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
270.09
ų
Cell a
8.0277
Å
Cell b
3.5445
Å
Cell c
10.0895
Å
α angle
90.00
°
β angle
109.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6CuAg3Rh2
Y
6.00 · 50.0%
Cu
1.00 · 8.3%
Ag
3.00 · 25.0%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-0.4871
eV/atom
Corrected total energy
-72.0399
eV
Raw total energy
-72.0399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
10.3853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_519_spg2

Decomposition

Y3Ag2Rh Y2CuRh YAg

Computed at

2024-12-03 02:15:10

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: agm035404516).

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 agm035404516
data_agm035404516
_cell_length_a     8.02769
_cell_length_b     3.54445
_cell_length_c     10.08951
_cell_angle_alpha  90.00000
_cell_angle_beta   109.81095
_cell_angle_gamma  90.00000
_cell_volume       270.09345
_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 0.67297 0.00000 0.40748 1.00000
  Y2 Y 0.34629 0.00000 0.07716 1.00000
  Y3 Y 0.32703 0.00000 0.59252 1.00000
  Y4 Y 0.01665 0.00000 0.74840 1.00000
  Y5 Y 0.98335 0.00000 0.25160 1.00000
  Y6 Y 0.65371 0.00000 0.92284 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.50000 0.00000 1.00000
  Ag2 Ag 0.67222 0.50000 0.66727 1.00000
  Ag3 Ag 0.32778 0.50000 0.33273 1.00000
  Rh1 Rh 0.66507 0.50000 0.16703 1.00000
  Rh2 Rh 0.33493 0.50000 0.83297 1.00000
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