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Y3Cu6Sn5

Alexandria ALEX

Alex-ID: agm017410983 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Y3Cu6Sn5
Alex-ID
agm017410983
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
554.28
ų
Cell a
4.3713
Å
Cell b
9.8514
Å
Cell c
12.8712
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Cu6Sn5
Y
6.00 · 21.4%
Cu
12.00 · 42.9%
Sn
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.3871
eV/atom
Corrected total energy
-139.5653
eV
Raw total energy
-139.5652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_6_spg59

Decomposition

Y3(CuSn)4 YSn3 Cu

Computed at

2025-02-04 13:40:25

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: agm017410983).

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 agm017410983
data_agm017410983
_cell_length_a     4.37132
_cell_length_b     9.85141
_cell_length_c     12.87118
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       554.28047
_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 0.25777 0.18846 1.00000
  Y2 Y 0.00000 0.74223 0.68846 1.00000
  Y3 Y 0.00000 0.74223 0.31154 1.00000
  Y4 Y 0.50000 0.25457 0.50000 1.00000
  Y5 Y 0.00000 0.74543 0.00000 1.00000
  Y6 Y 0.50000 0.25777 0.81154 1.00000
  Cu1 Cu 0.50000 0.52208 0.35589 1.00000
  Cu2 Cu 0.00000 0.47792 0.14411 1.00000
  Cu3 Cu 0.00000 0.11812 0.33894 1.00000
  Cu4 Cu 0.00000 0.96838 0.50000 1.00000
  Cu5 Cu 0.50000 0.03162 0.00000 1.00000
  Cu6 Cu 0.50000 0.88188 0.16106 1.00000
  Cu7 Cu 0.50000 0.88188 0.83894 1.00000
  Cu8 Cu 0.00000 0.54564 0.50000 1.00000
  Cu9 Cu 0.50000 0.52208 0.64411 1.00000
  Cu10 Cu 0.00000 0.11812 0.66106 1.00000
  Cu11 Cu 0.50000 0.45436 0.00000 1.00000
  Cu12 Cu 0.00000 0.47792 0.85589 1.00000
  Sn1 Sn 0.50000 0.97789 0.36051 1.00000
  Sn2 Sn 0.50000 0.62084 0.15965 1.00000
  Sn3 Sn 0.50000 0.71476 0.50000 1.00000
  Sn4 Sn 0.00000 0.02211 0.13949 1.00000
  Sn5 Sn 0.00000 0.28524 0.00000 1.00000
  Sn6 Sn 0.50000 0.97789 0.63949 1.00000
  Sn7 Sn 0.00000 0.02211 0.86051 1.00000
  Sn8 Sn 0.50000 0.62084 0.84035 1.00000
  Sn9 Sn 0.00000 0.37916 0.34035 1.00000
  Sn10 Sn 0.00000 0.37916 0.65965 1.00000
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