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Dy(PPt4)2

Alexandria ALEX

Alex-ID: agm003208596 · Space group: C2/m (#12)

Basic Information

Formula
Dy(PPt4)2
Alex-ID
agm003208596
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.73
ų
Cell a
6.3261
Å
Cell b
6.3261
Å
Cell c
9.4085
Å
α angle
54.99
°
β angle
54.99
°
γ angle
37.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(PPt4)2
Dy
1.00 · 9.1%
P
2.00 · 18.2%
Pt
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.6216
eV/atom
Corrected total energy
-70.9658
eV
Raw total energy
-70.9658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_117_spg12

Decomposition

DyPPt5 P2Pt5 Pt

Computed at

2021-12-04 01:52:13.150834

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: agm003208596).

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 agm003208596
data_agm003208596
_cell_length_a     6.32609
_cell_length_b     6.32609
_cell_length_c     9.40851
_cell_angle_alpha  54.99139
_cell_angle_beta   54.99139
_cell_angle_gamma  37.33617
_cell_volume       181.72736
_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 0.50000 0.50000 0.50000 1.00000
  P1 P 0.05878 0.05878 0.70955 1.00000
  P2 P 0.94122 0.94122 0.29045 1.00000
  Pt1 Pt 0.22176 0.22176 0.41446 1.00000
  Pt2 Pt 0.82315 0.82315 0.84480 1.00000
  Pt3 Pt 0.17685 0.17685 0.15520 1.00000
  Pt4 Pt 0.16702 0.16702 0.84773 1.00000
  Pt5 Pt 0.47585 0.47585 0.86912 1.00000
  Pt6 Pt 0.52415 0.52415 0.13088 1.00000
  Pt7 Pt 0.77824 0.77824 0.58554 1.00000
  Pt8 Pt 0.83298 0.83298 0.15227 1.00000
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