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Dy4ZrPt15

Alexandria ALEX

Alex-ID: agm057019171 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Dy4ZrPt15
Alex-ID
agm057019171
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
346.22
ų
Cell a
4.1114
Å
Cell b
4.1114
Å
Cell c
20.4826
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4ZrPt15
Dy
4.00 · 20.0%
Zr
1.00 · 5.0%
Pt
15.00 · 75.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-1.0118
eV/atom
Corrected total energy
-138.5204
eV
Raw total energy
-138.5204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
13.5925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_20_spg47

Decomposition

Dy2ZrPt9 DyPt3

Computed at

2024-11-14 00:26:49.416324

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: agm057019171).

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 agm057019171
data_agm057019171
_cell_length_a     4.11137
_cell_length_b     4.11137
_cell_length_c     20.48256
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       346.22434
_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 0.19934 1.00000
  Dy2 Dy 0.50000 0.50000 0.39959 1.00000
  Dy3 Dy 0.50000 0.50000 0.60041 1.00000
  Dy4 Dy 0.50000 0.50000 0.80066 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.19728 1.00000
  Pt3 Pt 0.00000 0.00000 0.39936 1.00000
  Pt4 Pt 0.00000 0.00000 0.60064 1.00000
  Pt5 Pt 0.00000 0.00000 0.80272 1.00000
  Pt6 Pt 0.00000 0.50000 0.09587 1.00000
  Pt7 Pt 0.00000 0.50000 0.29869 1.00000
  Pt8 Pt 0.00000 0.50000 0.50000 1.00000
  Pt9 Pt 0.00000 0.50000 0.70131 1.00000
  Pt10 Pt 0.00000 0.50000 0.90413 1.00000
  Pt11 Pt 0.50000 0.00000 0.09587 1.00000
  Pt12 Pt 0.50000 0.00000 0.29869 1.00000
  Pt13 Pt 0.50000 0.00000 0.50000 1.00000
  Pt14 Pt 0.50000 0.00000 0.70131 1.00000
  Pt15 Pt 0.50000 0.00000 0.90413 1.00000
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