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YZn3Au2

Alexandria ALEX

Alex-ID: agm005669840 · Space group: C2/m (#12)

Basic Information

Formula
YZn3Au2
Alex-ID
agm005669840
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.84
ų
Cell a
4.1445
Å
Cell b
6.7032
Å
Cell c
8.6167
Å
α angle
107.57
°
β angle
103.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZn3Au2
Y
2.00 · 16.7%
Zn
6.00 · 50.0%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-0.4583
eV/atom
Corrected total energy
-39.2042
eV
Raw total energy
-39.2042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0542
eV
DOS at Fermi level
3.1694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_846_spg12

Decomposition

YZn3Au2

Computed at

2023-08-25 11:39:57.640921

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: agm005669840).

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 agm005669840
data_agm005669840
_cell_length_a     4.14448
_cell_length_b     6.70322
_cell_length_c     8.61672
_cell_angle_alpha  107.57030
_cell_angle_beta   103.91548
_cell_angle_gamma  89.99998
_cell_volume       220.83554
_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 0.11267 0.14997 0.22534 1.00000
  Y2 Y 0.88733 0.85003 0.77466 1.00000
  Zn1 Zn 0.69399 0.90423 0.38799 1.00000
  Zn2 Zn 0.07382 0.63540 0.14765 1.00000
  Zn3 Zn 0.36493 0.50743 0.72986 1.00000
  Zn4 Zn 0.63507 0.49257 0.27014 1.00000
  Zn5 Zn 0.92618 0.36460 0.85235 1.00000
  Zn6 Zn 0.30601 0.09577 0.61201 1.00000
  Au1 Au 0.51955 0.80140 0.03909 1.00000
  Au2 Au 0.48045 0.19860 0.96091 1.00000
  Au3 Au 0.23967 0.67916 0.47933 1.00000
  Au4 Au 0.76033 0.32084 0.52067 1.00000
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