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Dy3Pt

Alexandria ALEX

Alex-ID: agm003296476 · Space group: I-42m (#121)

Basic Information

Formula
Dy3Pt
Alex-ID
agm003296476
Elements
2
Sites
16
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
425.46
ų
Cell a
6.1064
Å
Cell b
8.8850
Å
Cell c
8.8846
Å
α angle
83.30
°
β angle
69.97
°
γ angle
69.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Pt
Dy
12.00 · 75.0%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0710
eV/atom
Formation energy
-0.6335
eV/atom
Corrected total energy
-89.7324
eV
Raw total energy
-89.7324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
23.7810
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3_242_spg82

Decomposition

Dy3Pt

Computed at

2022-01-17 19:48:12.531307

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: agm003296476).

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 agm003296476
data_agm003296476
_cell_length_a     6.10645
_cell_length_b     8.88498
_cell_length_c     8.88457
_cell_angle_alpha  83.29794
_cell_angle_beta   69.96988
_cell_angle_gamma  69.96080
_cell_volume       425.46239
_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 0.34645 0.00025 0.80861 1.00000
  Dy2 Dy 0.15647 0.99969 0.19138 1.00000
  Dy3 Dy 0.84331 0.80869 0.00045 1.00000
  Dy4 Dy 0.65371 0.19146 0.99965 1.00000
  Dy5 Dy 0.49981 0.35677 0.64326 1.00000
  Dy6 Dy 0.49978 0.64313 0.35678 1.00000
  Dy7 Dy 0.85569 0.64334 0.64340 1.00000
  Dy8 Dy 0.14473 0.35650 0.35670 1.00000
  Dy9 Dy 0.99400 0.00005 0.59196 1.00000
  Dy10 Dy 0.58698 0.99974 0.40761 1.00000
  Dy11 Dy 0.41318 0.59245 0.99981 1.00000
  Dy12 Dy 0.00587 0.40812 0.00026 1.00000
  Pt1 Pt 0.00013 0.29349 0.70663 1.00000
  Pt2 Pt 0.00023 0.70624 0.29362 1.00000
  Pt3 Pt 0.29295 0.70680 0.70657 1.00000
  Pt4 Pt 0.70671 0.29329 0.29329 1.00000
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