Navigation

HEAS Data Platform · Materials Science Database

Y3Sn3Au2

Alexandria ALEX

Alex-ID: agm008967264 · Space group: Cmcm (#63)

Basic Information

Formula
Y3Sn3Au2
Alex-ID
agm008967264
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
394.22
ų
Cell a
6.0490
Å
Cell b
6.0490
Å
Cell c
15.4315
Å
α angle
90.00
°
β angle
90.00
°
γ angle
135.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Sn3Au2
Y
6.00 · 37.5%
Sn
6.00 · 37.5%
Au
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0878
eV/atom
Formation energy
-0.7506
eV/atom
Corrected total energy
-87.9150
eV
Raw total energy
-87.9150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_82_spg63

Decomposition

YSn YSnAu

Computed at

2024-05-10 20:53:05.004072

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: agm008967264).

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 agm008967264
data_agm008967264
_cell_length_a     6.04899
_cell_length_b     6.04899
_cell_length_c     15.43148
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  135.71958
_cell_volume       394.21653
_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 0.07523 0.92477 0.88810 1.00000
  Y2 Y 0.92477 0.07523 0.38810 1.00000
  Y3 Y 0.07523 0.92477 0.61190 1.00000
  Y4 Y 0.92477 0.07523 0.11190 1.00000
  Y5 Y 0.34423 0.65577 0.75000 1.00000
  Y6 Y 0.65577 0.34423 0.25000 1.00000
  Sn1 Sn 0.37940 0.62060 0.95991 1.00000
  Sn2 Sn 0.62060 0.37940 0.45991 1.00000
  Sn3 Sn 0.37940 0.62060 0.54009 1.00000
  Sn4 Sn 0.62060 0.37940 0.04009 1.00000
  Sn5 Sn 0.62163 0.37837 0.75000 1.00000
  Sn6 Sn 0.37837 0.62163 0.25000 1.00000
  Au1 Au 0.21749 0.78251 0.38912 1.00000
  Au2 Au 0.78251 0.21749 0.88912 1.00000
  Au3 Au 0.21749 0.78251 0.11088 1.00000
  Au4 Au 0.78251 0.21749 0.61088 1.00000
Get direct link