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Nd3Sm8

Alexandria ALEX

Alex-ID: agm007805938 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Sm8
Alex-ID
agm007805938
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.98
ų
Cell a
6.3063
Å
Cell b
6.3063
Å
Cell c
17.0985
Å
α angle
90.06
°
β angle
90.06
°
γ angle
33.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm8
Nd
3.00 · 27.3%
Sm
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
0.0185
eV/atom
Corrected total energy
-51.9019
eV
Raw total energy
-51.9019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_7_spg12

Decomposition

Nd3Sm5 NdSm5

Computed at

2024-05-04 13:54:27.068252

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: agm007805938).

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 agm007805938
data_agm007805938
_cell_length_a     6.30634
_cell_length_b     6.30634
_cell_length_c     17.09845
_cell_angle_alpha  90.05544
_cell_angle_beta   90.05544
_cell_angle_gamma  33.56688
_cell_volume       375.98122
_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 0.50000 1.00000
  Nd2 Nd 0.09086 0.09086 0.13664 1.00000
  Nd3 Nd 0.90914 0.90914 0.86336 1.00000
  Sm1 Sm 0.27262 0.27262 0.40901 1.00000
  Sm2 Sm 0.72738 0.72738 0.59099 1.00000
  Sm3 Sm 0.45474 0.45474 0.68180 1.00000
  Sm4 Sm 0.54526 0.54526 0.31820 1.00000
  Sm5 Sm 0.18185 0.18185 0.77252 1.00000
  Sm6 Sm 0.81815 0.81815 0.22748 1.00000
  Sm7 Sm 0.36340 0.36340 0.04559 1.00000
  Sm8 Sm 0.63660 0.63660 0.95441 1.00000
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