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DyU2Sn9

Alexandria ALEX

Alex-ID: agm005859331 · Space group: P4/mmm (#123)

Basic Information

Formula
DyU2Sn9
Alex-ID
agm005859331
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
302.73
ų
Cell a
4.6456
Å
Cell b
4.6456
Å
Cell c
14.0268
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyU2Sn9
Dy
1.00 · 8.3%
U
2.00 · 16.7%
Sn
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-0.2239
eV/atom
Corrected total energy
-65.8925
eV
Raw total energy
-65.8925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8131
Total magnetisation
4.8631
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

DySn3 USn3

Computed at

2023-07-24 14:27:07.026241

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: agm005859331).

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 agm005859331
data_agm005859331
_cell_length_a     4.64564
_cell_length_b     4.64564
_cell_length_c     14.02677
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       302.72568
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  U1 U 0.00000 0.00000 0.33672 1.00000
  U2 U 0.00000 0.00000 0.66328 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.33429 1.00000
  Sn3 Sn 0.50000 0.50000 0.66571 1.00000
  Sn4 Sn 0.50000 0.00000 0.16954 1.00000
  Sn5 Sn 0.50000 0.00000 0.50000 1.00000
  Sn6 Sn 0.50000 0.00000 0.83046 1.00000
  Sn7 Sn 0.00000 0.50000 0.16954 1.00000
  Sn8 Sn 0.00000 0.50000 0.50000 1.00000
  Sn9 Sn 0.00000 0.50000 0.83046 1.00000
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