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Dy6SiPt8

Alexandria ALEX

Alex-ID: agm072852658 · Space group: P-1 (#2)

Basic Information

Formula
Dy6SiPt8
Alex-ID
agm072852658
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
334.16
ų
Cell a
7.2444
Å
Cell b
7.3454
Å
Cell c
7.6308
Å
α angle
69.84
°
β angle
61.92
°
γ angle
75.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6SiPt8
Dy
6.00 · 40.0%
Si
1.00 · 6.7%
Pt
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2299
eV/atom
Formation energy
-1.0039
eV/atom
Corrected total energy
-96.8086
eV
Raw total energy
-96.8086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
7.3362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_588_spg12

Decomposition

Dy3SiPt5 DyPt

Computed at

2024-10-07 07:49:17.322615

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: agm072852658).

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 agm072852658
data_agm072852658
_cell_length_a     7.24442
_cell_length_b     7.34544
_cell_length_c     7.63083
_cell_angle_alpha  69.84405
_cell_angle_beta   61.92454
_cell_angle_gamma  75.14880
_cell_volume       334.15984
_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 0.23183 0.54307 0.02530 1.00000
  Dy2 Dy 0.56428 0.73984 0.34599 1.00000
  Dy3 Dy 0.10543 0.00051 0.22697 1.00000
  Dy4 Dy 0.76817 0.45693 0.97470 1.00000
  Dy5 Dy 0.43572 0.26016 0.65401 1.00000
  Dy6 Dy 0.89457 0.99949 0.77303 1.00000
  Si1 Si 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.15253 0.62456 0.65161 1.00000
  Pt2 Pt 0.84747 0.37544 0.34839 1.00000
  Pt3 Pt 0.49870 0.18964 0.01839 1.00000
  Pt4 Pt 0.32360 0.89750 0.71099 1.00000
  Pt5 Pt 0.77565 0.78644 0.58163 1.00000
  Pt6 Pt 0.50130 0.81036 0.98161 1.00000
  Pt7 Pt 0.67640 0.10250 0.28901 1.00000
  Pt8 Pt 0.22435 0.21356 0.41837 1.00000
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