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Y6Zn3Rh2Au

Alexandria ALEX

Alex-ID: agm045802333 · Space group: C2/m (#12)

Basic Information

Formula
Y6Zn3Rh2Au
Alex-ID
agm045802333
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.03
ų
Cell a
5.0202
Å
Cell b
7.8868
Å
Cell c
7.9287
Å
α angle
66.22
°
β angle
71.67
°
γ angle
71.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Zn3Rh2Au
Y
6.00 · 50.0%
Zn
3.00 · 25.0%
Rh
2.00 · 16.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-0.6110
eV/atom
Corrected total energy
-67.9253
eV
Raw total energy
-67.9253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_407_spg2

Decomposition

Y2ZnRh Y6Zn5Rh YAu

Computed at

2025-03-13 03:47:11

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: agm045802333).

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 agm045802333
data_agm045802333
_cell_length_a     5.02016
_cell_length_b     7.88676
_cell_length_c     7.92873
_cell_angle_alpha  66.21620
_cell_angle_beta   71.66732
_cell_angle_gamma  71.48886
_cell_volume       266.03221
_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 0.91003 0.75901 0.42056 1.00000
  Y2 Y 0.75007 0.23785 0.26127 1.00000
  Y3 Y 0.08997 0.24099 0.57944 1.00000
  Y4 Y 0.58155 0.75467 0.08159 1.00000
  Y5 Y 0.24993 0.76215 0.73873 1.00000
  Y6 Y 0.41845 0.24533 0.91841 1.00000
  Zn1 Zn 0.16712 0.49963 0.16479 1.00000
  Zn2 Zn 0.83288 0.50037 0.83521 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.33277 0.00143 0.33210 1.00000
  Rh2 Rh 0.66723 0.99857 0.66790 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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