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AcDy(SiPt2)2

Alexandria ALEX

Alex-ID: agm004772269 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
AcDy(SiPt2)2
Alex-ID
agm004772269
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
164.71
ų
Cell a
4.1661
Å
Cell b
4.1661
Å
Cell c
9.4900
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcDy(SiPt2)2
Ac
1.00 · 12.5%
Dy
1.00 · 12.5%
Si
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1692
eV/atom
Formation energy
-0.9359
eV/atom
Corrected total energy
-51.3976
eV
Raw total energy
-51.3976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_341_spg123

Decomposition

Ac2SiPt3 DySiPt2 Ac(SiPt)2 AcSiPt3

Computed at

2022-07-20 19:38:51.153714

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: agm004772269).

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 agm004772269
data_agm004772269
_cell_length_a     4.16610
_cell_length_b     4.16610
_cell_length_c     9.48999
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.71215
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.37810 1.00000
  Si2 Si 0.50000 0.50000 0.62190 1.00000
  Pt1 Pt 0.00000 0.50000 0.25083 1.00000
  Pt2 Pt 0.50000 0.00000 0.74917 1.00000
  Pt3 Pt 0.50000 0.00000 0.25083 1.00000
  Pt4 Pt 0.00000 0.50000 0.74917 1.00000
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