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NdYPd

Alexandria ALEX

Alex-ID: agm005668382 · Space group: P2_1/c (#14)

Basic Information

Formula
NdYPd
Alex-ID
agm005668382
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
357.51
ų
Cell a
6.0137
Å
Cell b
7.1883
Å
Cell c
8.2749
Å
α angle
91.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdYPd
Nd
4.00 · 33.3%
Y
4.00 · 33.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1646
eV/atom
Formation energy
-0.4430
eV/atom
Corrected total energy
-71.0287
eV
Raw total energy
-71.0287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.3763
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10965_spg14

Decomposition

YPd Nd

Computed at

2023-06-18 14:39:57.867289

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: agm005668382).

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 agm005668382
data_agm005668382
_cell_length_a     6.01366
_cell_length_b     7.18829
_cell_length_c     8.27488
_cell_angle_alpha  91.91874
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.50565
_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 0.35916 0.18174 0.88081 1.00000
  Nd2 Nd 0.64084 0.81826 0.11919 1.00000
  Nd3 Nd 0.85916 0.31826 0.61919 1.00000
  Nd4 Nd 0.14084 0.68174 0.38081 1.00000
  Y1 Y 0.86448 0.31024 0.12960 1.00000
  Y2 Y 0.63552 0.81024 0.62960 1.00000
  Y3 Y 0.13552 0.68976 0.87040 1.00000
  Y4 Y 0.36448 0.18976 0.37040 1.00000
  Pd1 Pd 0.36212 0.46186 0.63676 1.00000
  Pd2 Pd 0.63788 0.53814 0.36324 1.00000
  Pd3 Pd 0.13788 0.96186 0.13676 1.00000
  Pd4 Pd 0.86212 0.03814 0.86324 1.00000
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