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Nd6Sm8Mn

Alexandria ALEX

Alex-ID: agm072393317 · Space group: R-3 (#148)

Basic Information

Formula
Nd6Sm8Mn
Alex-ID
agm072393317
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
498.74
ų
Cell a
8.2648
Å
Cell b
8.2648
Å
Cell c
8.2648
Å
α angle
72.37
°
β angle
72.37
°
γ angle
72.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Sm8Mn
Nd
6.00 · 40.0%
Sm
8.00 · 53.3%
Mn
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
0.0869
eV/atom
Corrected total energy
-74.2885
eV
Raw total energy
-74.2885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1392
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Nd3Sm5 Nd Mn

Computed at

2024-10-06 18:33:12.674415

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: agm072393317).

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 agm072393317
data_agm072393317
_cell_length_a     8.26477
_cell_length_b     8.26477
_cell_length_c     8.26477
_cell_angle_alpha  72.37499
_cell_angle_beta   72.37499
_cell_angle_gamma  72.37499
_cell_volume       498.73877
_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 0.17804 0.60353 0.46011 1.00000
  Nd2 Nd 0.46011 0.17804 0.60353 1.00000
  Nd3 Nd 0.60353 0.46011 0.17804 1.00000
  Nd4 Nd 0.82196 0.39647 0.53989 1.00000
  Nd5 Nd 0.53989 0.82196 0.39647 1.00000
  Nd6 Nd 0.39647 0.53989 0.82196 1.00000
  Sm1 Sm 0.25079 0.25079 0.25079 1.00000
  Sm2 Sm 0.74921 0.74921 0.74921 1.00000
  Sm3 Sm 0.88954 0.03658 0.33077 1.00000
  Sm4 Sm 0.33077 0.88954 0.03658 1.00000
  Sm5 Sm 0.03658 0.33077 0.88954 1.00000
  Sm6 Sm 0.11046 0.96342 0.66923 1.00000
  Sm7 Sm 0.66923 0.11046 0.96342 1.00000
  Sm8 Sm 0.96342 0.66923 0.11046 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
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