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Nd3Dy5Pt

Alexandria ALEX

Alex-ID: agm072809573 · Space group: P1 (#1)

Basic Information

Formula
Nd3Dy5Pt
Alex-ID
agm072809573
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
289.83
ų
Cell a
5.6460
Å
Cell b
7.0364
Å
Cell c
7.5451
Å
α angle
104.29
°
β angle
90.18
°
γ angle
93.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Dy5Pt
Nd
3.00 · 33.3%
Dy
5.00 · 55.6%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0906
eV/atom
Formation energy
-0.2238
eV/atom
Corrected total energy
-45.4384
eV
Raw total energy
-45.4384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
11.9191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_921_spg38

Decomposition

Dy3Pt Nd3Dy5 Nd

Computed at

2024-09-24 16:04:45.927442

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: agm072809573).

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 agm072809573
data_agm072809573
_cell_length_a     5.64601
_cell_length_b     7.03641
_cell_length_c     7.54512
_cell_angle_alpha  104.29392
_cell_angle_beta   90.17811
_cell_angle_gamma  93.64145
_cell_volume       289.82901
_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
  Nd1 Nd 0.51311 0.50351 0.41295 1.00000
  Nd2 Nd 0.50392 0.02124 0.54418 1.00000
  Nd3 Nd 0.52689 0.55234 0.90696 1.00000
  Dy1 Dy 0.46253 0.07477 0.04739 1.00000
  Dy2 Dy 0.99895 0.25598 0.83937 1.00000
  Dy3 Dy 0.03206 0.69549 0.21971 1.00000
  Dy4 Dy 0.99342 0.23377 0.34365 1.00000
  Dy5 Dy 0.03003 0.71066 0.67524 1.00000
  Pt1 Pt 0.93910 0.95226 0.01057 1.00000
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