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Nd2Sm3

Alexandria ALEX

Alex-ID: agm007943390 · Space group: R-3m (#166)

Basic Information

Formula
Nd2Sm3
Alex-ID
agm007943390
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
172.25
ų
Cell a
15.0095
Å
Cell b
15.0095
Å
Cell c
15.0095
Å
α angle
14.00
°
β angle
14.00
°
γ angle
14.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm3
Nd
2.00 · 40.0%
Sm
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
0.0109
eV/atom
Corrected total energy
-23.6606
eV
Raw total energy
-23.6606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_3742_spg164

Decomposition

Nd3Sm5 Nd

Computed at

2024-05-04 13:42:50.906501

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: agm007943390).

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 agm007943390
data_agm007943390
_cell_length_a     15.00947
_cell_length_b     15.00947
_cell_length_c     15.00947
_cell_angle_alpha  14.00035
_cell_angle_beta   14.00035
_cell_angle_gamma  14.00035
_cell_volume       172.24780
_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 0.59991 0.59991 0.59991 1.00000
  Nd2 Nd 0.40009 0.40009 0.40009 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.19970 0.19970 0.19970 1.00000
  Sm3 Sm 0.80030 0.80030 0.80030 1.00000
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