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Nd3Sm5

Alexandria ALEX

Alex-ID: agm009353148 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Nd3Sm5
Alex-ID
agm009353148
Elements
2
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
274.82
ų
Cell a
10.9349
Å
Cell b
10.9349
Å
Cell c
10.9349
Å
α angle
152.66
°
β angle
152.71
°
γ angle
39.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm5
Nd
3.00 · 37.5%
Sm
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
0.0171
eV/atom
Corrected total energy
-37.7981
eV
Raw total energy
-37.7981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
11.0354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_39_spg71

Decomposition

Nd3Sm5

Computed at

2024-05-04 13:48:43.052433

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: agm009353148).

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 agm009353148
data_agm009353148
_cell_length_a     10.93492
_cell_length_b     10.93492
_cell_length_c     10.93492
_cell_angle_alpha  152.66407
_cell_angle_beta   152.70888
_cell_angle_gamma  39.01167
_cell_volume       274.81926
_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 0.87475 0.37475 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.12525 0.62525 0.50000 1.00000
  Sm1 Sm 0.37439 0.87439 0.50000 1.00000
  Sm2 Sm 0.62561 0.12561 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sm4 Sm 0.24982 0.24982 0.00000 1.00000
  Sm5 Sm 0.75018 0.75018 0.00000 1.00000
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