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DySi2Pt7

Alexandria ALEX

Alex-ID: agm005869002 · Space group: I4/mmm (#139)

Basic Information

Formula
DySi2Pt7
Alex-ID
agm005869002
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
164.93
ų
Cell a
4.0399
Å
Cell b
4.0399
Å
Cell c
10.5016
Å
α angle
101.09
°
β angle
101.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DySi2Pt7
Dy
1.00 · 10.0%
Si
2.00 · 20.0%
Pt
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8472
eV/atom
Corrected total energy
-66.5378
eV
Raw total energy
-66.5378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_40_spg139

Decomposition

DySi2Pt7

Computed at

2023-07-26 17:29:04.779312

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: agm005869002).

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 agm005869002
data_agm005869002
_cell_length_a     4.03994
_cell_length_b     4.03994
_cell_length_c     10.50155
_cell_angle_alpha  101.08995
_cell_angle_beta   101.08994
_cell_angle_gamma  90.00000
_cell_volume       164.93382
_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 0.67644 0.67644 0.35287 1.00000
  Si2 Si 0.32356 0.32356 0.64713 1.00000
  Pt1 Pt 0.10716 0.60716 0.21433 1.00000
  Pt2 Pt 0.39284 0.89284 0.78567 1.00000
  Pt3 Pt 0.60716 0.10716 0.21433 1.00000
  Pt4 Pt 0.50000 0.50000 0.00000 1.00000
  Pt5 Pt 0.75000 0.25000 0.50000 1.00000
  Pt6 Pt 0.89284 0.39284 0.78567 1.00000
  Pt7 Pt 0.25000 0.75000 0.50000 1.00000
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