Navigation

HEAS Data Platform · Materials Science Database

Nd4Cd3In

Alexandria ALEX

Alex-ID: agm005933239 · Space group: R-3m (#166)

Basic Information

Formula
Nd4Cd3In
Alex-ID
agm005933239
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
230.71
ų
Cell a
5.4598
Å
Cell b
5.4598
Å
Cell c
9.4764
Å
α angle
73.26
°
β angle
73.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Cd3In
In
1.00 · 12.5%
Nd
4.00 · 50.0%
Cd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.3521
eV/atom
Corrected total energy
-27.4464
eV
Raw total energy
-27.4464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7090
Total magnetisation
1.1980
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

Nd2CdIn NdCd

Computed at

2023-09-19 20:38:14.238034

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: agm005933239).

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 agm005933239
data_agm005933239
_cell_length_a     5.45976
_cell_length_b     5.45976
_cell_length_c     9.47640
_cell_angle_alpha  73.25745
_cell_angle_beta   73.25745
_cell_angle_gamma  60.00000
_cell_volume       230.70577
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.87472 0.87472 0.37585 1.00000
  Nd2 Nd 0.37528 0.37528 0.87415 1.00000
  Nd3 Nd 0.12528 0.12528 0.62415 1.00000
  Nd4 Nd 0.62472 0.62472 0.12585 1.00000
  Cd1 Cd 0.24930 0.24930 0.25211 1.00000
  Cd2 Cd 0.75070 0.75070 0.74789 1.00000
  Cd3 Cd 0.50000 0.50000 0.50000 1.00000
Get direct link