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Nd7SmCd4

Alexandria ALEX

Alex-ID: agm003666065 · Space group: C2/m (#12)

Basic Information

Formula
Nd7SmCd4
Alex-ID
agm003666065
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.07
ų
Cell a
5.8852
Å
Cell b
9.2549
Å
Cell c
8.1029
Å
α angle
70.12
°
β angle
68.71
°
γ angle
71.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7SmCd4
Nd
7.00 · 58.3%
Sm
1.00 · 8.3%
Cd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1842
eV/atom
Formation energy
-0.0244
eV/atom
Corrected total energy
-42.1177
eV
Raw total energy
-42.1177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
15.0275
Total magnetisation
0.0057
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

NdSmCd Nd NdCd

Computed at

2022-04-08 17:02:32.496339

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: agm003666065).

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 agm003666065
data_agm003666065
_cell_length_a     5.88524
_cell_length_b     9.25490
_cell_length_c     8.10286
_cell_angle_alpha  70.12477
_cell_angle_beta   68.70573
_cell_angle_gamma  71.46084
_cell_volume       377.06921
_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 0.79614 0.88201 0.52571 1.00000
  Nd2 Nd 0.20386 0.11799 0.47429 1.00000
  Nd3 Nd 0.06972 0.59002 0.27054 1.00000
  Nd4 Nd 0.93028 0.40998 0.72946 1.00000
  Nd5 Nd 0.26392 0.69260 0.77956 1.00000
  Nd6 Nd 0.50000 0.00000 0.00000 1.00000
  Nd7 Nd 0.73608 0.30740 0.22044 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.54018 0.28728 0.63236 1.00000
  Cd2 Cd 0.45982 0.71272 0.36764 1.00000
  Cd3 Cd 0.68157 0.65692 0.97993 1.00000
  Cd4 Cd 0.31843 0.34308 0.02007 1.00000
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