Navigation

HEAS Data Platform · Materials Science Database

NdSm3Pd

Alexandria ALEX

Alex-ID: agm003720152 · Space group: C2/m (#12)

Basic Information

Formula
NdSm3Pd
Alex-ID
agm003720152
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.23
ų
Cell a
7.6727
Å
Cell b
7.6727
Å
Cell c
7.3665
Å
α angle
104.02
°
β angle
114.38
°
γ angle
111.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm3Pd
Nd
2.00 · 20.0%
Sm
6.00 · 60.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
-0.2273
eV/atom
Corrected total energy
-50.5441
eV
Raw total energy
-50.5441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
14.7387
Total magnetisation
0.0059
μB

Additional Information

Prototype ID

ABC3_3521_spg2

Decomposition

Nd3Sm5 NdSm5 SmPd

Computed at

2022-04-16 14:19:24.729666

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: agm003720152).

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 agm003720152
data_agm003720152
_cell_length_a     7.67266
_cell_length_b     7.67266
_cell_length_c     7.36651
_cell_angle_alpha  104.01753
_cell_angle_beta   114.38271
_cell_angle_gamma  111.78278
_cell_volume       324.22938
_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 0.73076 0.04078 0.77154 1.00000
  Nd2 Nd 0.26924 0.95922 0.22846 1.00000
  Sm1 Sm 0.83571 0.09509 0.32796 1.00000
  Sm2 Sm 0.23287 0.49225 0.32796 1.00000
  Sm3 Sm 0.76713 0.50775 0.67204 1.00000
  Sm4 Sm 0.69842 0.42726 0.12568 1.00000
  Sm5 Sm 0.16429 0.90491 0.67204 1.00000
  Sm6 Sm 0.30158 0.57274 0.87432 1.00000
  Pd1 Pd 0.64512 0.72984 0.37496 1.00000
  Pd2 Pd 0.35488 0.27016 0.62504 1.00000
Get direct link