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Nd5Sm2Cd

Alexandria ALEX

Alex-ID: agm003469723 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd5Sm2Cd
Alex-ID
agm003469723
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
261.24
ų
Cell a
7.1941
Å
Cell b
7.1940
Å
Cell c
7.1663
Å
α angle
120.13
°
β angle
120.12
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Sm2Cd
Nd
5.00 · 62.5%
Sm
2.00 · 25.0%
Cd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-0.0350
eV/atom
Corrected total energy
-34.5123
eV
Raw total energy
-34.5123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

NdSmCd Nd3Sm5 Nd

Computed at

2022-05-02 15:09:01.658329

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: agm003469723).

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 agm003469723
data_agm003469723
_cell_length_a     7.19413
_cell_length_b     7.19395
_cell_length_c     7.16627
_cell_angle_alpha  120.12585
_cell_angle_beta   120.12413
_cell_angle_gamma  90.01089
_cell_volume       261.23551
_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 0.72242 0.22202 0.94442 1.00000
  Nd2 Nd 0.22244 0.22244 0.94406 1.00000
  Nd3 Nd 0.72167 0.72166 0.94418 1.00000
  Nd4 Nd 0.22204 0.72244 0.94448 1.00000
  Nd5 Nd 0.72228 0.72228 0.44462 1.00000
  Sm1 Sm 0.22207 0.72206 0.44418 1.00000
  Sm2 Sm 0.72209 0.22210 0.44417 1.00000
  Cd1 Cd 0.22200 0.22200 0.44391 1.00000
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