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Nd2Sm

Alexandria ALEX

Alex-ID: agm008062811 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sm
Alex-ID
agm008062811
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.69
ų
Cell a
6.9812
Å
Cell b
6.9812
Å
Cell c
8.7421
Å
α angle
76.10
°
β angle
76.10
°
γ angle
30.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm
Nd
4.00 · 66.7%
Sm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
0.0346
eV/atom
Corrected total energy
-28.3291
eV
Raw total energy
-28.3291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
10.7482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3147_spg12

Decomposition

Nd3Sm5 Nd

Computed at

2024-05-10 04:52:28.560859

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: agm008062811).

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 agm008062811
data_agm008062811
_cell_length_a     6.98121
_cell_length_b     6.98121
_cell_length_c     8.74206
_cell_angle_alpha  76.09761
_cell_angle_beta   76.09761
_cell_angle_gamma  30.70349
_cell_volume       210.68560
_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 0.02806 0.02806 0.69730 1.00000
  Nd2 Nd 0.97194 0.97194 0.30270 1.00000
  Nd3 Nd 0.69388 0.69388 0.36074 1.00000
  Nd4 Nd 0.30612 0.30612 0.63926 1.00000
  Sm1 Sm 0.63936 0.63936 0.97304 1.00000
  Sm2 Sm 0.36064 0.36064 0.02696 1.00000
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