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Nd2Sm6Cd

Alexandria ALEX

Alex-ID: agm005679692 · Space group: Pbam (#55)

Basic Information

Formula
Nd2Sm6Cd
Alex-ID
agm005679692
Elements
3
Sites
18
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
600.64
ų
Cell a
6.6131
Å
Cell b
5.6479
Å
Cell c
17.0472
Å
α angle
109.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm6Cd
Nd
4.00 · 22.2%
Sm
12.00 · 66.7%
Cd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-0.0013
eV/atom
Corrected total energy
-77.6415
eV
Raw total energy
-77.6415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
25.9391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2005_spg55

Decomposition

NdSmCd NdSm5

Computed at

2023-07-06 17:41:42.770290

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: agm005679692).

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 agm005679692
data_agm005679692
_cell_length_a     6.61313
_cell_length_b     5.64793
_cell_length_c     17.04715
_cell_angle_alpha  109.38077
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       600.63903
_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 0.72745 0.19651 0.19679 1.00000
  Nd2 Nd 0.22745 0.30349 0.30321 1.00000
  Nd3 Nd 0.77255 0.69651 0.69679 1.00000
  Nd4 Nd 0.27255 0.80349 0.80321 1.00000
  Sm1 Sm 0.08808 0.19079 0.69120 1.00000
  Sm2 Sm 0.41569 0.90584 0.40526 1.00000
  Sm3 Sm 0.24842 0.05191 0.05235 1.00000
  Sm4 Sm 0.74842 0.44809 0.44765 1.00000
  Sm5 Sm 0.91569 0.59416 0.09474 1.00000
  Sm6 Sm 0.58808 0.30921 0.80880 1.00000
  Sm7 Sm 0.91192 0.80921 0.30880 1.00000
  Sm8 Sm 0.58431 0.09416 0.59474 1.00000
  Sm9 Sm 0.75158 0.94809 0.94765 1.00000
  Sm10 Sm 0.25158 0.55191 0.55235 1.00000
  Sm11 Sm 0.08431 0.40584 0.90526 1.00000
  Sm12 Sm 0.41192 0.69079 0.19120 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
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