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DyPPt4

Alexandria ALEX

Alex-ID: agm005852011 · Space group: Cmcm (#63)

Basic Information

Formula
DyPPt4
Alex-ID
agm005852011
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
204.43
ų
Cell a
3.9437
Å
Cell b
6.7591
Å
Cell c
7.9189
Å
α angle
90.00
°
β angle
104.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPPt4
Dy
2.00 · 16.7%
P
2.00 · 16.7%
Pt
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1046
eV/atom
Formation energy
-0.7777
eV/atom
Corrected total energy
-78.0643
eV
Raw total energy
-78.0643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
5.1443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_5_spg63

Decomposition

DyPPt5 Dy8PPt24 P2Pt

Computed at

2023-08-05 03:16:14.954629

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: agm005852011).

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 agm005852011
data_agm005852011
_cell_length_a     3.94370
_cell_length_b     6.75908
_cell_length_c     7.91886
_cell_angle_alpha  90.00000
_cell_angle_beta   104.41876
_cell_angle_gamma  90.00000
_cell_volume       204.43478
_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 0.10213 0.25000 0.20426 1.00000
  Dy2 Dy 0.89787 0.75000 0.79574 1.00000
  P1 P 0.24015 0.75000 0.48030 1.00000
  P2 P 0.75985 0.25000 0.51970 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
  Pt3 Pt 0.68262 0.96082 0.36525 1.00000
  Pt4 Pt 0.31738 0.03918 0.63475 1.00000
  Pt5 Pt 0.31738 0.46082 0.63475 1.00000
  Pt6 Pt 0.68262 0.53918 0.36525 1.00000
  Pt7 Pt 0.08252 0.75000 0.16504 1.00000
  Pt8 Pt 0.91748 0.25000 0.83496 1.00000
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