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DySi2Pt7Pb2

Alexandria ALEX

Alex-ID: agm004591191 · Space group: I4/mmm (#139)

Basic Information

Formula
DySi2Pt7Pb2
Alex-ID
agm004591191
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
243.23
ų
Cell a
4.0028
Å
Cell b
4.0028
Å
Cell c
15.4287
Å
α angle
82.74
°
β angle
82.74
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DySi2Pt7Pb2
Dy
1.00 · 8.3%
Si
2.00 · 16.7%
Pt
7.00 · 58.3%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1050
eV/atom
Formation energy
-0.6061
eV/atom
Corrected total energy
-72.7563
eV
Raw total energy
-72.7563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_158_spg139

Decomposition

DySiPt3 DySi2Pt7 PtPb4 SiPt2

Computed at

2022-06-26 04:55:09.186087

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: agm004591191).

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 agm004591191
data_agm004591191
_cell_length_a     4.00284
_cell_length_b     4.00284
_cell_length_c     15.42873
_cell_angle_alpha  82.73895
_cell_angle_beta   82.73895
_cell_angle_gamma  90.03133
_cell_volume       243.22636
_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
  Si1 Si 0.61334 0.61334 0.76737 1.00000
  Si2 Si 0.38666 0.38666 0.23263 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.30795 0.30795 0.38506 1.00000
  Pt3 Pt 0.69205 0.69205 0.61494 1.00000
  Pt4 Pt 0.92935 0.42952 0.14532 1.00000
  Pt5 Pt 0.42952 0.92935 0.14532 1.00000
  Pt6 Pt 0.57048 0.07065 0.85468 1.00000
  Pt7 Pt 0.07065 0.57048 0.85468 1.00000
  Pb1 Pb 0.79161 0.79161 0.41828 1.00000
  Pb2 Pb 0.20839 0.20839 0.58172 1.00000
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