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HEAS Data Platform · Materials Science Database

Dy2Ni2Sn3

Alexandria ALEX

Alex-ID: agm010090750 · Space group: Cmcm (#63)

Basic Information

Formula
Dy2Ni2Sn3
Alex-ID
agm010090750
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
300.67
ų
Cell a
9.8729
Å
Cell b
9.8729
Å
Cell c
7.0988
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ni2Sn3
Dy
4.00 · 28.6%
Ni
4.00 · 28.6%
Sn
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
-0.5526
eV/atom
Corrected total energy
-73.3034
eV
Raw total energy
-73.3034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0376
eV
DOS at Fermi level
9.1513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_44_spg63

Decomposition

DyNiSn2 DyNiSn

Computed at

2024-05-10 06:42:36.868952

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: agm010090750).

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 agm010090750
data_agm010090750
_cell_length_a     9.87294
_cell_length_b     9.87294
_cell_length_c     7.09879
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.24487
_cell_volume       300.67206
_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 0.83457 0.16543 0.25000 1.00000
  Dy2 Dy 0.16543 0.83457 0.75000 1.00000
  Dy3 Dy 0.03690 0.96310 0.25000 1.00000
  Dy4 Dy 0.96310 0.03690 0.75000 1.00000
  Ni1 Ni 0.29385 0.70615 0.55022 1.00000
  Ni2 Ni 0.70615 0.29385 0.44978 1.00000
  Ni3 Ni 0.70615 0.29385 0.05022 1.00000
  Ni4 Ni 0.29385 0.70615 0.94978 1.00000
  Sn1 Sn 0.78619 0.21381 0.75000 1.00000
  Sn2 Sn 0.21381 0.78619 0.25000 1.00000
  Sn3 Sn 0.42512 0.57488 0.04402 1.00000
  Sn4 Sn 0.57488 0.42512 0.95598 1.00000
  Sn5 Sn 0.57488 0.42512 0.54402 1.00000
  Sn6 Sn 0.42512 0.57488 0.45598 1.00000
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