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Nd5(Sm2Sc)2

Alexandria ALEX

Alex-ID: agm005643045 · Space group: C2/m (#12)

Basic Information

Formula
Nd5(Sm2Sc)2
Alex-ID
agm005643045
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.05
ų
Cell a
3.5607
Å
Cell b
8.7991
Å
Cell c
14.2075
Å
α angle
124.54
°
β angle
97.45
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5(Sm2Sc)2
Nd
5.00 · 45.5%
Sm
4.00 · 36.4%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
0.0789
eV/atom
Corrected total energy
-54.5511
eV
Raw total energy
-54.5511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_957_spg12

Decomposition

Nd3Sm5 Nd Sc

Computed at

2023-06-22 13:51:25.176797

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: agm005643045).

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 agm005643045
data_agm005643045
_cell_length_a     3.56072
_cell_length_b     8.79909
_cell_length_c     14.20748
_cell_angle_alpha  124.54215
_cell_angle_beta   97.45331
_cell_angle_gamma  90.05114
_cell_volume       362.05082
_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 0.18904 0.89269 0.36775 1.00000
  Nd2 Nd 0.81096 0.10731 0.63225 1.00000
  Nd3 Nd 0.13561 0.14776 0.25769 1.00000
  Nd4 Nd 0.50000 0.00000 0.00000 1.00000
  Nd5 Nd 0.86439 0.85224 0.74231 1.00000
  Sm1 Sm 0.71874 0.58937 0.42086 1.00000
  Sm2 Sm 0.92328 0.56734 0.85312 1.00000
  Sm3 Sm 0.28126 0.41063 0.57914 1.00000
  Sm4 Sm 0.07672 0.43266 0.14688 1.00000
  Sc1 Sc 0.55450 0.72737 0.10686 1.00000
  Sc2 Sc 0.44550 0.27263 0.89314 1.00000
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