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Y(CuSn)2

Alexandria ALEX

Alex-ID: agm003398992 · Space group: P2_1/m (#11)

Basic Information

Formula
Y(CuSn)2
Alex-ID
agm003398992
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
207.24
ų
Cell a
4.2683
Å
Cell b
4.5588
Å
Cell c
10.6574
Å
α angle
92.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(CuSn)2
Y
2.00 · 20.0%
Cu
4.00 · 40.0%
Sn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-0.3255
eV/atom
Corrected total energy
-48.8317
eV
Raw total energy
-48.8317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_8_spg129

Decomposition

Y3(CuSn)4 YSn3 Cu

Computed at

2022-02-10 07:02:19.161392

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: agm003398992).

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 agm003398992
data_agm003398992
_cell_length_a     4.26835
_cell_length_b     4.55885
_cell_length_c     10.65745
_cell_angle_alpha  92.09167
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.24231
_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 0.25000 0.71488 0.23757 1.00000
  Y2 Y 0.75000 0.28512 0.76243 1.00000
  Cu1 Cu 0.25000 0.75210 0.64166 1.00000
  Cu2 Cu 0.75000 0.24790 0.35834 1.00000
  Cu3 Cu 0.25000 0.33175 0.99360 1.00000
  Cu4 Cu 0.75000 0.66825 0.00640 1.00000
  Sn1 Sn 0.25000 0.81971 0.87739 1.00000
  Sn2 Sn 0.75000 0.18029 0.12261 1.00000
  Sn3 Sn 0.25000 0.24612 0.50780 1.00000
  Sn4 Sn 0.75000 0.75388 0.49220 1.00000
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