Dy3YSn3

Alexandria ALEX

Alex-ID: agm050570964 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula

Dy3YSn3

Alex-ID

agm050570964

Elements

Sites

Space group

P2_13 (#198)

Crystal system

cubic

Volume

802.42

Å³

Cell a

9.2925

Cell b

9.2925

Cell c

9.2925

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Dy3YSn3

12.00 · 42.9%

4.00 · 14.3%

12.00 · 42.9%

Energy & Stability

Energy above hull

0.0132

eV/atom

Formation energy

-0.7381

eV/atom

Corrected total energy

-149.7975

Raw total energy

-149.7975

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

5.8767

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C3_2259_spg198

Decomposition

Dy2(YSn)3 Dy2Y3Sn4 Dy5Sn4

Computed at

2025-03-07 22:13:04

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: agm050570964).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm050570964
data_agm050570964
_cell_length_a     9.29252
_cell_length_b     9.29252
_cell_length_c     9.29252
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       802.41761
_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 0.32059 0.82059 0.67941 1.00000
  Dy2 Dy 0.42928 0.42928 0.42928 1.00000
  Dy3 Dy 0.32092 0.17908 0.82092 1.00000
  Dy4 Dy 0.67941 0.32059 0.82059 1.00000
  Dy5 Dy 0.67908 0.67908 0.67908 1.00000
  Dy6 Dy 0.82092 0.32092 0.17908 1.00000
  Dy7 Dy 0.57072 0.92928 0.07072 1.00000
  Dy8 Dy 0.82059 0.67941 0.32059 1.00000
  Dy9 Dy 0.17908 0.82092 0.32092 1.00000
  Dy10 Dy 0.17941 0.17941 0.17941 1.00000
  Dy11 Dy 0.07072 0.57072 0.92928 1.00000
  Dy12 Dy 0.92928 0.07072 0.57072 1.00000
  Y1 Y 0.57086 0.07086 0.42914 1.00000
  Y2 Y 0.42914 0.57086 0.07086 1.00000
  Y3 Y 0.92914 0.92914 0.92914 1.00000
  Y4 Y 0.07086 0.42914 0.57086 1.00000
  Sn1 Sn 0.24990 0.12500 0.50021 1.00000
  Sn2 Sn 0.37500 0.49979 0.74990 1.00000
  Sn3 Sn 0.50021 0.24990 0.12500 1.00000
  Sn4 Sn 0.62500 0.99979 0.75010 1.00000
  Sn5 Sn 0.75010 0.62500 0.99979 1.00000
  Sn6 Sn 0.74990 0.37500 0.49979 1.00000
  Sn7 Sn 0.49979 0.74990 0.37500 1.00000
  Sn8 Sn 0.87500 0.00021 0.25010 1.00000
  Sn9 Sn 0.99979 0.75010 0.62500 1.00000
  Sn10 Sn 0.12500 0.50021 0.24990 1.00000
  Sn11 Sn 0.25010 0.87500 0.00021 1.00000
  Sn12 Sn 0.00021 0.25010 0.87500 1.00000

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