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NdDyPt

Alexandria ALEX

Alex-ID: agm005667969 · Space group: P2_1/c (#14)

Basic Information

Formula
NdDyPt
Alex-ID
agm005667969
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
354.90
ų
Cell a
5.8928
Å
Cell b
7.0622
Å
Cell c
8.5447
Å
α angle
93.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDyPt
Nd
4.00 · 33.3%
Dy
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1472
eV/atom
Formation energy
-0.7239
eV/atom
Corrected total energy
-70.5437
eV
Raw total energy
-70.5437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
12.0537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_79_spg14

Decomposition

Dy5Pt3 NdDy3Pt2 Nd7Pt3

Computed at

2023-06-17 21:59:37.529420

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: agm005667969).

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 agm005667969
data_agm005667969
_cell_length_a     5.89281
_cell_length_b     7.06221
_cell_length_c     8.54469
_cell_angle_alpha  93.60073
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       354.89628
_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 0.35447 0.18936 0.88037 1.00000
  Nd2 Nd 0.64553 0.81064 0.11963 1.00000
  Nd3 Nd 0.85447 0.31064 0.61963 1.00000
  Nd4 Nd 0.14553 0.68936 0.38037 1.00000
  Dy1 Dy 0.87457 0.30353 0.13163 1.00000
  Dy2 Dy 0.62543 0.80353 0.63163 1.00000
  Dy3 Dy 0.12543 0.69647 0.86837 1.00000
  Dy4 Dy 0.37457 0.19647 0.36837 1.00000
  Pt1 Pt 0.34237 0.46179 0.63553 1.00000
  Pt2 Pt 0.65763 0.53821 0.36447 1.00000
  Pt3 Pt 0.15763 0.96179 0.13553 1.00000
  Pt4 Pt 0.84237 0.03821 0.86447 1.00000
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