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Nd2CdSn

Alexandria ALEX

Alex-ID: agm003629151 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Nd2CdSn
Alex-ID
agm003629151
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
242.45
ų
Cell a
4.6225
Å
Cell b
6.4193
Å
Cell c
8.7045
Å
α angle
110.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2CdSn
Nd
4.00 · 50.0%
Cd
2.00 · 25.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-0.5037
eV/atom
Corrected total energy
-32.9722
eV
Raw total energy
-32.9722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
10.9882
Total magnetisation
1.2680
μB

Additional Information

Prototype ID

ABC2_961_spg11

Decomposition

Nd4Sn3 Nd5Sn3 NdCd2

Computed at

2022-04-14 06:54:11.329922

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: agm003629151).

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 agm003629151
data_agm003629151
_cell_length_a     4.62249
_cell_length_b     6.41928
_cell_length_c     8.70446
_cell_angle_alpha  110.16769
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.45148
_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 0.75000 0.20684 0.42462 1.00000
  Nd2 Nd 0.25000 0.79316 0.57538 1.00000
  Nd3 Nd 0.25000 0.78700 0.07006 1.00000
  Nd4 Nd 0.75000 0.21300 0.92994 1.00000
  Cd1 Cd 0.25000 0.34049 0.21066 1.00000
  Cd2 Cd 0.75000 0.65951 0.78934 1.00000
  Sn1 Sn 0.75000 0.66142 0.29154 1.00000
  Sn2 Sn 0.25000 0.33858 0.70846 1.00000
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