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Y5AgRh

Alexandria ALEX

Alex-ID: agm003759079 · Space group: C2/c (#15)

Basic Information

Formula
Y5AgRh
Alex-ID
agm003759079
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
410.48
ų
Cell a
6.8067
Å
Cell b
6.8067
Å
Cell c
10.9706
Å
α angle
70.09
°
β angle
70.09
°
γ angle
61.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5AgRh
Y
10.00 · 71.4%
Ag
2.00 · 14.3%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2096
eV/atom
Formation energy
-0.1853
eV/atom
Corrected total energy
-87.6296
eV
Raw total energy
-87.6296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
14.0296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_333_spg15

Decomposition

Y4AgRh Y

Computed at

2022-04-19 20:57:20.472992

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: agm003759079).

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 agm003759079
data_agm003759079
_cell_length_a     6.80668
_cell_length_b     6.80668
_cell_length_c     10.97059
_cell_angle_alpha  70.08924
_cell_angle_beta   70.08924
_cell_angle_gamma  61.60481
_cell_volume       410.47968
_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 0.95314 0.60651 0.14054 1.00000
  Y2 Y 0.22246 0.54500 0.51784 1.00000
  Y3 Y 0.60651 0.95314 0.64054 1.00000
  Y4 Y 0.95699 0.04301 0.25000 1.00000
  Y5 Y 0.45500 0.77754 0.98216 1.00000
  Y6 Y 0.54500 0.22246 0.01784 1.00000
  Y7 Y 0.04301 0.95699 0.75000 1.00000
  Y8 Y 0.39349 0.04686 0.35946 1.00000
  Y9 Y 0.77754 0.45500 0.48216 1.00000
  Y10 Y 0.04686 0.39349 0.85946 1.00000
  Ag1 Ag 0.51640 0.48360 0.25000 1.00000
  Ag2 Ag 0.48360 0.51640 0.75000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
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