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Nd5Sm7Y

Alexandria ALEX

Alex-ID: agm003679232 · Space group: Imm2 (#44)

Basic Information

Formula
Nd5Sm7Y
Alex-ID
agm003679232
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
457.66
ų
Cell a
6.8565
Å
Cell b
8.8657
Å
Cell c
8.8657
Å
α angle
78.69
°
β angle
67.25
°
γ angle
67.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Sm7Y
Nd
5.00 · 38.5%
Sm
7.00 · 53.8%
Y
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2401
eV/atom
Formation energy
0.2383
eV/atom
Corrected total energy
-60.2918
eV
Raw total energy
-60.2918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.4870
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB5C7_33_spg44

Decomposition

Nd4SmY NdSm5 Nd3SmY4

Computed at

2022-04-10 08:50:05.317973

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: agm003679232).

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 agm003679232
data_agm003679232
_cell_length_a     6.85653
_cell_length_b     8.86573
_cell_length_c     8.86573
_cell_angle_alpha  78.68604
_cell_angle_beta   67.25148
_cell_angle_gamma  67.25148
_cell_volume       457.65624
_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 0.44963 0.00438 0.55115 1.00000
  Nd2 Nd 0.99484 0.00438 0.55115 1.00000
  Nd3 Nd 0.44963 0.55115 0.00438 1.00000
  Nd4 Nd 0.99484 0.55115 0.00438 1.00000
  Nd5 Nd 0.75685 0.74315 0.74315 1.00000
  Sm1 Sm 0.72490 0.27510 0.27510 1.00000
  Sm2 Sm 0.42352 0.57648 0.57648 1.00000
  Sm3 Sm 0.98147 0.34156 0.69550 1.00000
  Sm4 Sm 0.98147 0.69550 0.34156 1.00000
  Sm5 Sm 0.24246 0.25754 0.25754 1.00000
  Sm6 Sm 0.48403 0.84515 0.18680 1.00000
  Sm7 Sm 0.48403 0.18680 0.84515 1.00000
  Y1 Y 0.03234 0.96766 0.96766 1.00000
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