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Dy3Zn2InPt3

Alexandria ALEX

Alex-ID: agm034260305 · Space group: Amm2 (#38)

Basic Information

Formula
Dy3Zn2InPt3
Alex-ID
agm034260305
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
184.88
ų
Cell a
7.3716
Å
Cell b
7.3716
Å
Cell c
3.9147
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Zn2InPt3
Dy
3.00 · 33.3%
Zn
2.00 · 22.2%
In
1.00 · 11.1%
Pt
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.9536
eV/atom
Corrected total energy
-45.9837
eV
Raw total energy
-45.9837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0873
eV
DOS at Fermi level
6.4839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_61_spg1

Decomposition

DyZnPt DyInPt

Computed at

2025-03-13 03:35:25

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: agm034260305).

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 agm034260305
data_agm034260305
_cell_length_a     7.37157
_cell_length_b     7.37157
_cell_length_c     3.91473
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.64645
_cell_volume       184.87986
_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 0.39671 0.39671 0.50000 1.00000
  Dy2 Dy 0.58864 0.00513 0.50000 1.00000
  Dy3 Dy 0.00513 0.58864 0.50000 1.00000
  Zn1 Zn 0.25167 0.99709 0.00000 1.00000
  Zn2 Zn 0.99709 0.25167 0.00000 1.00000
  In1 In 0.75115 0.75115 0.00000 1.00000
  Pt1 Pt 0.66624 0.32967 0.00000 1.00000
  Pt2 Pt 0.32967 0.66624 0.00000 1.00000
  Pt3 Pt 0.01254 0.01254 0.50000 1.00000
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