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NdSm7Sn4

Alexandria ALEX

Alex-ID: agm003666431 · Space group: C2/m (#12)

Basic Information

Formula
NdSm7Sn4
Alex-ID
agm003666431
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.10
ų
Cell a
5.8293
Å
Cell b
9.6298
Å
Cell c
7.6297
Å
α angle
79.38
°
β angle
67.54
°
γ angle
72.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm7Sn4
Nd
1.00 · 8.3%
Sm
7.00 · 58.3%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3354
eV/atom
Formation energy
-0.2925
eV/atom
Corrected total energy
-57.3578
eV
Raw total energy
-57.3578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
11.6409
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Nd3Sm5 Sm5Sn3 Nd

Computed at

2022-05-04 04:08:31.502761

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: agm003666431).

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 agm003666431
data_agm003666431
_cell_length_a     5.82929
_cell_length_b     9.62978
_cell_length_c     7.62975
_cell_angle_alpha  79.37744
_cell_angle_beta   67.54173
_cell_angle_gamma  72.38197
_cell_volume       376.09643
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.78920 0.88516 0.53645 1.00000
  Sm2 Sm 0.21080 0.11484 0.46355 1.00000
  Sm3 Sm 0.05886 0.62602 0.25625 1.00000
  Sm4 Sm 0.94114 0.37398 0.74375 1.00000
  Sm5 Sm 0.31776 0.60767 0.75681 1.00000
  Sm6 Sm 0.50000 0.00000 0.00000 1.00000
  Sm7 Sm 0.68224 0.39233 0.24319 1.00000
  Sn1 Sn 0.56642 0.23220 0.63496 1.00000
  Sn2 Sn 0.43358 0.76780 0.36504 1.00000
  Sn3 Sn 0.69696 0.67295 0.93312 1.00000
  Sn4 Sn 0.30304 0.32705 0.06688 1.00000
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