Navigation

HEAS Data Platform · Materials Science Database

Nd6CdSn

Alexandria ALEX

Alex-ID: agm005759528 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Nd6CdSn
Alex-ID
agm005759528
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
245.61
ų
Cell a
4.9826
Å
Cell b
4.9826
Å
Cell c
9.8930
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6CdSn
Nd
6.00 · 75.0%
Cd
1.00 · 12.5%
Sn
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-0.2749
eV/atom
Corrected total energy
-35.7596
eV
Raw total energy
-35.7595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
13.2245
Total magnetisation
-0.0026
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

NdCd Nd5Sn3 Nd

Computed at

2023-07-24 17:08:22.805678

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: agm005759528).

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 agm005759528
data_agm005759528
_cell_length_a     4.98264
_cell_length_b     4.98264
_cell_length_c     9.89301
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.61092
_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 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.25289 1.00000
  Nd4 Nd 0.50000 0.00000 0.74711 1.00000
  Nd5 Nd 0.00000 0.50000 0.25289 1.00000
  Nd6 Nd 0.00000 0.50000 0.74711 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
Get direct link