Navigation

HEAS Data Platform · Materials Science Database

NdCd4Sn

Alexandria ALEX

Alex-ID: agm013203674 · Space group: Cmcm (#63)

Basic Information

Formula
NdCd4Sn
Alex-ID
agm013203674
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
299.34
ų
Cell a
5.1066
Å
Cell b
6.5220
Å
Cell c
9.5793
Å
α angle
69.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCd4Sn
Nd
2.00 · 16.7%
Cd
8.00 · 66.7%
Sn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-0.2488
eV/atom
Corrected total energy
-27.9242
eV
Raw total energy
-27.9242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1313_spg15

Decomposition

Nd2(CdSn)3 NdCd11 NdCd2Sn

Computed at

2024-06-29 03:47:37.048030

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: agm013203674).

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 agm013203674
data_agm013203674
_cell_length_a     5.10660
_cell_length_b     6.52196
_cell_length_c     9.57931
_cell_angle_alpha  69.75929
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       299.33807
_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 0.25000 0.38025 0.73921 1.00000
  Nd2 Nd 0.75000 0.61975 0.26079 1.00000
  Cd1 Cd 0.75000 0.20708 0.58679 1.00000
  Cd2 Cd 0.75000 0.03900 0.91937 1.00000
  Cd3 Cd 0.25000 0.29450 0.41377 1.00000
  Cd4 Cd 0.25000 0.46334 0.08090 1.00000
  Cd5 Cd 0.25000 0.79292 0.41321 1.00000
  Cd6 Cd 0.75000 0.70550 0.58623 1.00000
  Cd7 Cd 0.25000 0.96100 0.08063 1.00000
  Cd8 Cd 0.75000 0.53666 0.91910 1.00000
  Sn1 Sn 0.25000 0.88049 0.73877 1.00000
  Sn2 Sn 0.75000 0.11951 0.26123 1.00000
Get direct link