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Y3Zn7Au4

Alexandria ALEX

Alex-ID: agm005697344 · Space group: C2/m (#12)

Basic Information

Formula
Y3Zn7Au4
Alex-ID
agm005697344
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.66
ų
Cell a
4.4350
Å
Cell b
8.2465
Å
Cell c
8.3695
Å
α angle
66.85
°
β angle
74.64
°
γ angle
74.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Zn7Au4
Y
3.00 · 21.4%
Zn
7.00 · 50.0%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.5193
eV/atom
Corrected total energy
-48.7165
eV
Raw total energy
-48.7165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Y3Zn6Au5 YZnAu Y2Zn17

Computed at

2023-06-29 17:52:03.927001

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: agm005697344).

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 agm005697344
data_agm005697344
_cell_length_a     4.43499
_cell_length_b     8.24646
_cell_length_c     8.36945
_cell_angle_alpha  66.84660
_cell_angle_beta   74.63593
_cell_angle_gamma  74.40100
_cell_volume       266.65819
_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 0.29389 0.20360 0.20862 1.00000
  Y2 Y 0.70611 0.79640 0.79138 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.33371 0.81576 0.51682 1.00000
  Zn2 Zn 0.49918 0.17754 0.82410 1.00000
  Zn3 Zn 0.86152 0.35017 0.92679 1.00000
  Zn4 Zn 0.66629 0.18424 0.48318 1.00000
  Zn5 Zn 0.13848 0.64983 0.07321 1.00000
  Zn6 Zn 0.00000 0.00000 0.00000 1.00000
  Zn7 Zn 0.50082 0.82246 0.17590 1.00000
  Au1 Au 0.65541 0.47801 0.21117 1.00000
  Au2 Au 0.34459 0.52199 0.78883 1.00000
  Au3 Au 0.87313 0.90970 0.34403 1.00000
  Au4 Au 0.12687 0.09030 0.65597 1.00000
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