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Y4Cu3Sn16

Alexandria ALEX

Alex-ID: agm008197485 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Y4Cu3Sn16
Alex-ID
agm008197485
Elements
3
Sites
23
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
588.53
ų
Cell a
6.6341
Å
Cell b
6.6341
Å
Cell c
13.3724
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Cu3Sn16
Y
4.00 · 17.4%
Cu
3.00 · 13.0%
Sn
16.00 · 69.6%

Energy & Stability

Energy above hull
0.1389
eV/atom
Formation energy
-0.1849
eV/atom
Corrected total energy
-106.6309
eV
Raw total energy
-106.6309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C16_6_spg123

Decomposition

YSn3 Sn Cu

Computed at

2024-05-28 21:54:11.312677

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: agm008197485).

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 agm008197485
data_agm008197485
_cell_length_a     6.63405
_cell_length_b     6.63405
_cell_length_c     13.37237
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       588.52640
_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 0.00000 0.82340 1.00000
  Y2 Y 0.00000 0.50000 0.17660 1.00000
  Y3 Y 0.00000 0.50000 0.82340 1.00000
  Y4 Y 0.50000 0.00000 0.17660 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.79128 1.00000
  Sn2 Sn 0.27424 0.27424 0.00000 1.00000
  Sn3 Sn 0.50000 0.50000 0.79448 1.00000
  Sn4 Sn 0.72576 0.27424 0.00000 1.00000
  Sn5 Sn 0.50000 0.50000 0.20552 1.00000
  Sn6 Sn 0.72576 0.72576 0.00000 1.00000
  Sn7 Sn 0.00000 0.00000 0.20872 1.00000
  Sn8 Sn 0.75169 0.75169 0.62276 1.00000
  Sn9 Sn 0.75169 0.24831 0.37724 1.00000
  Sn10 Sn 0.24831 0.24831 0.62276 1.00000
  Sn11 Sn 0.24831 0.75169 0.37724 1.00000
  Sn12 Sn 0.27424 0.72576 0.00000 1.00000
  Sn13 Sn 0.75169 0.75169 0.37724 1.00000
  Sn14 Sn 0.75169 0.24831 0.62276 1.00000
  Sn15 Sn 0.24831 0.24831 0.37724 1.00000
  Sn16 Sn 0.24831 0.75169 0.62276 1.00000
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