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Dy2Zn3Pt

Alexandria ALEX

Alex-ID: agm003427840 · Space group: Fmmm (#69)

Basic Information

Formula
Dy2Zn3Pt
Alex-ID
agm003427840
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
239.78
ų
Cell a
5.6755
Å
Cell b
5.6755
Å
Cell c
8.8815
Å
α angle
113.39
°
β angle
113.39
°
γ angle
75.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Zn3Pt
Dy
4.00 · 33.3%
Zn
6.00 · 50.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-0.6342
eV/atom
Corrected total energy
-45.8709
eV
Raw total energy
-45.8709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0325
eV
DOS at Fermi level
8.5718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

DyZnPt DyZn2

Computed at

2022-02-15 20:14:42.515334

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: agm003427840).

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 agm003427840
data_agm003427840
_cell_length_a     5.67555
_cell_length_b     5.67555
_cell_length_c     8.88148
_cell_angle_alpha  113.38893
_cell_angle_beta   113.38893
_cell_angle_gamma  75.97097
_cell_volume       239.78030
_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 0.75000 0.25000 0.50000 1.00000
  Dy2 Dy 0.74231 0.25769 0.00000 1.00000
  Dy3 Dy 0.25000 0.75000 0.50000 1.00000
  Dy4 Dy 0.25769 0.74231 0.00000 1.00000
  Zn1 Zn 0.83514 0.83514 0.16488 1.00000
  Zn2 Zn 0.67026 0.67026 0.83512 1.00000
  Zn3 Zn 0.16486 0.16486 0.83512 1.00000
  Zn4 Zn 0.32974 0.32974 0.16488 1.00000
  Zn5 Zn 0.16486 0.16486 0.32971 1.00000
  Zn6 Zn 0.83514 0.83514 0.67029 1.00000
  Pt1 Pt 0.66560 0.66560 0.33120 1.00000
  Pt2 Pt 0.33440 0.33440 0.66880 1.00000
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