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Nd6SmMg2

Alexandria ALEX

Alex-ID: agm005789340 · Space group: C2/m (#12)

Basic Information

Formula
Nd6SmMg2
Alex-ID
agm005789340
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.22
ų
Cell a
3.5232
Å
Cell b
8.6596
Å
Cell c
10.3304
Å
α angle
78.09
°
β angle
80.18
°
γ angle
78.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6SmMg2
Nd
6.00 · 66.7%
Sm
1.00 · 11.1%
Mg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1595
eV/atom
Formation energy
0.1106
eV/atom
Corrected total energy
-35.5517
eV
Raw total energy
-35.5517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
14.9441
Total magnetisation
0.3871
μB

Additional Information

Prototype ID

AB2C6_669_spg12

Decomposition

Nd2SmMg3 Nd3Sm5 Nd

Computed at

2023-07-08 15:57:46.596583

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: agm005789340).

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 agm005789340
data_agm005789340
_cell_length_a     3.52323
_cell_length_b     8.65961
_cell_length_c     10.33037
_cell_angle_alpha  78.09298
_cell_angle_beta   80.18147
_cell_angle_gamma  78.26245
_cell_volume       299.21669
_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 0.77208 0.34601 0.10984 1.00000
  Nd2 Nd 0.22792 0.65399 0.89016 1.00000
  Nd3 Nd 0.37146 0.70275 0.55433 1.00000
  Nd4 Nd 0.04935 0.65031 0.25098 1.00000
  Nd5 Nd 0.95065 0.34969 0.74902 1.00000
  Nd6 Nd 0.62854 0.29725 0.44567 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.34690 0.01472 0.29148 1.00000
  Mg2 Mg 0.65310 0.98528 0.70852 1.00000
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