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Nd5Sm4

Alexandria ALEX

Alex-ID: agm007809559 · Space group: Immm (#71)

Basic Information

Formula
Nd5Sm4
Alex-ID
agm007809559
Elements
2
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
311.85
ų
Cell a
9.3613
Å
Cell b
9.3613
Å
Cell c
9.3613
Å
α angle
157.11
°
β angle
96.30
°
γ angle
88.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Sm4
Nd
5.00 · 55.6%
Sm
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
0.0401
eV/atom
Corrected total energy
-42.3953
eV
Raw total energy
-42.3953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Nd3Sm5 Nd

Computed at

2024-04-22 19:06:19.823543

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: agm007809559).

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 agm007809559
data_agm007809559
_cell_length_a     9.36131
_cell_length_b     9.36131
_cell_length_c     9.36131
_cell_angle_alpha  157.11455
_cell_angle_beta   96.30354
_cell_angle_gamma  88.21896
_cell_volume       311.85065
_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 0.37191 0.37191 0.00000 1.00000
  Nd2 Nd 0.62809 0.62809 0.00000 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.29291 0.00000 0.29291 1.00000
  Nd5 Nd 0.70709 0.00000 0.70709 1.00000
  Sm1 Sm 0.66785 0.31185 0.35600 1.00000
  Sm2 Sm 0.04414 0.68815 0.35600 1.00000
  Sm3 Sm 0.33215 0.68815 0.64400 1.00000
  Sm4 Sm 0.95586 0.31185 0.64400 1.00000
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