Navigation

HEAS Data Platform · Materials Science Database

NdCdPd

Alexandria ALEX

Alex-ID: agm017410197 · Space group: P2_1/m (#11)

Basic Information

Formula
NdCdPd
Alex-ID
agm017410197
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
420.38
ų
Cell a
7.6971
Å
Cell b
4.1290
Å
Cell c
13.2274
Å
α angle
90.00
°
β angle
89.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCdPd
Nd
6.00 · 33.3%
Cd
6.00 · 33.3%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-0.6521
eV/atom
Corrected total energy
-77.0699
eV
Raw total energy
-77.0698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
11.3661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_12958_spg11

Decomposition

NdCdPd

Computed at

2024-12-04 07:36:03

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: agm017410197).

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 agm017410197
data_agm017410197
_cell_length_a     7.69706
_cell_length_b     4.12901
_cell_length_c     13.22742
_cell_angle_alpha  90.00000
_cell_angle_beta   89.80350
_cell_angle_gamma  90.00000
_cell_volume       420.38137
_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 0.05443 0.75000 0.62495 1.00000
  Nd2 Nd 0.43598 0.25000 0.28733 1.00000
  Nd3 Nd 0.56402 0.75000 0.71267 1.00000
  Nd4 Nd 0.16649 0.75000 0.91631 1.00000
  Nd5 Nd 0.94557 0.25000 0.37505 1.00000
  Nd6 Nd 0.83351 0.25000 0.08369 1.00000
  Cd1 Cd 0.50626 0.25000 0.91420 1.00000
  Cd2 Cd 0.37074 0.25000 0.54252 1.00000
  Cd3 Cd 0.11288 0.75000 0.20598 1.00000
  Cd4 Cd 0.62926 0.75000 0.45748 1.00000
  Cd5 Cd 0.88712 0.25000 0.79402 1.00000
  Cd6 Cd 0.49374 0.75000 0.08580 1.00000
  Pd1 Pd 0.23715 0.25000 0.07978 1.00000
  Pd2 Pd 0.73722 0.75000 0.24895 1.00000
  Pd3 Pd 0.23644 0.75000 0.41518 1.00000
  Pd4 Pd 0.76285 0.75000 0.92022 1.00000
  Pd5 Pd 0.76356 0.25000 0.58482 1.00000
  Pd6 Pd 0.26278 0.25000 0.75105 1.00000
Get direct link