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Nd4SmCd5

Alexandria ALEX

Alex-ID: agm003642003 · Space group: P4/mmm (#123)

Basic Information

Formula
Nd4SmCd5
Alex-ID
agm003642003
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
284.98
ų
Cell a
3.8476
Å
Cell b
3.8476
Å
Cell c
19.2500
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4SmCd5
Nd
4.00 · 40.0%
Sm
1.00 · 10.0%
Cd
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-0.3109
eV/atom
Corrected total energy
-31.5395
eV
Raw total energy
-31.5395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0866
Total magnetisation
2.0085
μB

Additional Information

Prototype ID

AB4C5_155_spg123

Decomposition

Nd2SmCd3 NdCd

Computed at

2022-04-06 07:32:21.349354

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: agm003642003).

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 agm003642003
data_agm003642003
_cell_length_a     3.84763
_cell_length_b     3.84763
_cell_length_c     19.24995
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.98083
_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 0.00000 0.00000 0.19825 1.00000
  Nd2 Nd 0.00000 0.00000 0.39934 1.00000
  Nd3 Nd 0.00000 0.00000 0.60066 1.00000
  Nd4 Nd 0.00000 0.00000 0.80175 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.09704 1.00000
  Cd2 Cd 0.50000 0.50000 0.29901 1.00000
  Cd3 Cd 0.50000 0.50000 0.50000 1.00000
  Cd4 Cd 0.50000 0.50000 0.70099 1.00000
  Cd5 Cd 0.50000 0.50000 0.90296 1.00000
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