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YZn2Au

Alexandria ALEX

Alex-ID: agm005679086 · Space group: Cmcm (#63)

Basic Information

Formula
YZn2Au
Alex-ID
agm005679086
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
321.20
ų
Cell a
4.1484
Å
Cell b
9.4901
Å
Cell c
8.4183
Å
α angle
90.00
°
β angle
104.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZn2Au
Y
4.00 · 25.0%
Zn
8.00 · 50.0%
Au
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.5025
eV/atom
Corrected total energy
-57.2270
eV
Raw total energy
-57.2270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.2994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7722_spg63

Decomposition

Y3Zn6Au5 YZnAu Y2Zn17

Computed at

2023-07-13 18:26:17.823048

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: agm005679086).

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 agm005679086
data_agm005679086
_cell_length_a     4.14843
_cell_length_b     9.49008
_cell_length_c     8.41834
_cell_angle_alpha  90.00000
_cell_angle_beta   104.26415
_cell_angle_gamma  90.00000
_cell_volume       321.20350
_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 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 0.31090 0.75000 0.62180 1.00000
  Y4 Y 0.68910 0.25000 0.37820 1.00000
  Zn1 Zn 0.89149 0.25000 0.78298 1.00000
  Zn2 Zn 0.95593 0.75000 0.91187 1.00000
  Zn3 Zn 0.10851 0.75000 0.21702 1.00000
  Zn4 Zn 0.04407 0.25000 0.08813 1.00000
  Zn5 Zn 0.69580 0.61279 0.39159 1.00000
  Zn6 Zn 0.30420 0.38721 0.60841 1.00000
  Zn7 Zn 0.30420 0.11279 0.60841 1.00000
  Zn8 Zn 0.69580 0.88721 0.39159 1.00000
  Au1 Au 0.14011 0.47395 0.28022 1.00000
  Au2 Au 0.85989 0.97395 0.71978 1.00000
  Au3 Au 0.14011 0.02605 0.28022 1.00000
  Au4 Au 0.85989 0.52605 0.71978 1.00000
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