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Dy2Cu3Pt

Alexandria ALEX

Alex-ID: agm003427825 · Space group: Fmmm (#69)

Basic Information

Formula
Dy2Cu3Pt
Alex-ID
agm003427825
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
226.41
ų
Cell a
5.5443
Å
Cell b
5.5443
Å
Cell c
8.6240
Å
α angle
112.38
°
β angle
112.38
°
γ angle
79.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Cu3Pt
Dy
4.00 · 33.3%
Cu
6.00 · 50.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-0.4892
eV/atom
Corrected total energy
-61.4205
eV
Raw total energy
-61.4205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
8.8761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_194_spg69

Decomposition

Dy2Cu7 DyCu2 DyPt

Computed at

2022-02-12 23:19:43.826649

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: agm003427825).

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 agm003427825
data_agm003427825
_cell_length_a     5.54431
_cell_length_b     5.54431
_cell_length_c     8.62399
_cell_angle_alpha  112.38464
_cell_angle_beta   112.38464
_cell_angle_gamma  79.35567
_cell_volume       226.40629
_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 0.74747 0.25253 0.00000 1.00000
  Dy3 Dy 0.25000 0.75000 0.50000 1.00000
  Dy4 Dy 0.25253 0.74747 0.00000 1.00000
  Cu1 Cu 0.83790 0.83790 0.16136 1.00000
  Cu2 Cu 0.67654 0.67654 0.83864 1.00000
  Cu3 Cu 0.16210 0.16210 0.83864 1.00000
  Cu4 Cu 0.32346 0.32346 0.16136 1.00000
  Cu5 Cu 0.16316 0.16316 0.32632 1.00000
  Cu6 Cu 0.83684 0.83684 0.67368 1.00000
  Pt1 Pt 0.66629 0.66629 0.33257 1.00000
  Pt2 Pt 0.33371 0.33371 0.66743 1.00000
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