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Nd4SmMg5

Alexandria ALEX

Alex-ID: agm014660902 · Space group: C2/m (#12)

Basic Information

Formula
Nd4SmMg5
Alex-ID
agm014660902
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.02
ų
Cell a
8.6775
Å
Cell b
8.6775
Å
Cell c
6.7198
Å
α angle
75.05
°
β angle
75.05
°
γ angle
36.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4SmMg5
Nd
4.00 · 40.0%
Sm
1.00 · 10.0%
Mg
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.1083
eV/atom
Corrected total energy
-32.8687
eV
Raw total energy
-32.8687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4981
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C5_70_spg2

Decomposition

Nd5SmMg6 Nd2SmMg3

Computed at

2024-09-30 12:20:22.859407

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: agm014660902).

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 agm014660902
data_agm014660902
_cell_length_a     8.67748
_cell_length_b     8.67748
_cell_length_c     6.71983
_cell_angle_alpha  75.04647
_cell_angle_beta   75.04647
_cell_angle_gamma  36.85051
_cell_volume       292.02041
_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 0.59976 0.59976 0.10232 1.00000
  Nd2 Nd 0.19929 0.19929 0.69971 1.00000
  Nd3 Nd 0.80071 0.80071 0.30029 1.00000
  Nd4 Nd 0.40024 0.40024 0.89768 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.19965 0.19965 0.20079 1.00000
  Mg2 Mg 0.80035 0.80035 0.79921 1.00000
  Mg3 Mg 0.40037 0.40037 0.40014 1.00000
  Mg4 Mg 0.00000 0.00000 0.00000 1.00000
  Mg5 Mg 0.59963 0.59963 0.59986 1.00000
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