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Dy3(SiPt2)2

Alexandria ALEX

Alex-ID: agm005669697 · Space group: C2/m (#12)

Basic Information

Formula
Dy3(SiPt2)2
Alex-ID
agm005669697
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.42
ų
Cell a
4.3089
Å
Cell b
5.5992
Å
Cell c
8.3878
Å
α angle
71.98
°
β angle
75.12
°
γ angle
67.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(SiPt2)2
Dy
3.00 · 33.3%
Si
2.00 · 22.2%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-1.1797
eV/atom
Corrected total energy
-59.6270
eV
Raw total energy
-59.6270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_299_spg12

Decomposition

Dy3SiPt5 DySiPt

Computed at

2023-06-28 07:01:04.264147

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: agm005669697).

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 agm005669697
data_agm005669697
_cell_length_a     4.30892
_cell_length_b     5.59922
_cell_length_c     8.38780
_cell_angle_alpha  71.97559
_cell_angle_beta   75.11639
_cell_angle_gamma  67.37000
_cell_volume       175.41929
_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 0.36363 0.58114 0.69161 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.63637 0.41886 0.30839 1.00000
  Si1 Si 0.33797 0.99472 0.32935 1.00000
  Si2 Si 0.66203 0.00528 0.67065 1.00000
  Pt1 Pt 0.28277 0.35464 0.07983 1.00000
  Pt2 Pt 0.71723 0.64536 0.92017 1.00000
  Pt3 Pt 0.09839 0.21650 0.58672 1.00000
  Pt4 Pt 0.90161 0.78350 0.41328 1.00000
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