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Dy3Zn3Pt

Alexandria ALEX

Alex-ID: agm005963549 · Space group: Imm2 (#44)

Basic Information

Formula
Dy3Zn3Pt
Alex-ID
agm005963549
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
154.94
ų
Cell a
4.4671
Å
Cell b
3.6571
Å
Cell c
9.9136
Å
α angle
100.63
°
β angle
103.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Zn3Pt
Dy
3.00 · 42.9%
Zn
3.00 · 42.9%
Pt
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0682
eV/atom
Formation energy
-0.5659
eV/atom
Corrected total energy
-27.6950
eV
Raw total energy
-27.6950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8625
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB3C3_599_spg44

Decomposition

Dy2ZnPt DyZn2

Computed at

2023-08-07 00:32:20.895999

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: agm005963549).

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 agm005963549
data_agm005963549
_cell_length_a     4.46714
_cell_length_b     3.65705
_cell_length_c     9.91360
_cell_angle_alpha  100.62884
_cell_angle_beta   103.02075
_cell_angle_gamma  90.00001
_cell_volume       154.93684
_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 0.31662 0.81662 0.63325 1.00000
  Dy2 Dy 0.69300 0.19300 0.38600 1.00000
  Dy3 Dy 0.99159 0.99159 0.98318 1.00000
  Zn1 Zn 0.14031 0.64031 0.28062 1.00000
  Zn2 Zn 0.85722 0.35722 0.71444 1.00000
  Zn3 Zn 0.56819 0.56819 0.13638 1.00000
  Pt1 Pt 0.43307 0.43307 0.86615 1.00000
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