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Nd4Sm4Y3

Alexandria ALEX

Alex-ID: agm005693053 · Space group: Immm (#71)

Basic Information

Formula
Nd4Sm4Y3
Alex-ID
agm005693053
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
372.61
ų
Cell a
3.6305
Å
Cell b
5.1430
Å
Cell c
20.2032
Å
α angle
97.30
°
β angle
95.18
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Sm4Y3
Nd
4.00 · 36.4%
Sm
4.00 · 36.4%
Y
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
0.0168
eV/atom
Corrected total energy
-57.1880
eV
Raw total energy
-57.1880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Nd4SmY NdSm5 Nd3SmY4

Computed at

2023-07-02 02:32:02.123140

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: agm005693053).

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 agm005693053
data_agm005693053
_cell_length_a     3.63050
_cell_length_b     5.14299
_cell_length_c     20.20324
_cell_angle_alpha  97.29879
_cell_angle_beta   95.18427
_cell_angle_gamma  90.04166
_cell_volume       372.61153
_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 0.54579 0.54566 0.09143 1.00000
  Nd2 Nd 0.45422 0.45436 0.90857 1.00000
  Nd3 Nd 0.81836 0.81861 0.63664 1.00000
  Nd4 Nd 0.18158 0.18142 0.36336 1.00000
  Sm1 Sm 0.09104 0.09069 0.18198 1.00000
  Sm2 Sm 0.27284 0.27299 0.54557 1.00000
  Sm3 Sm 0.72709 0.72704 0.45443 1.00000
  Sm4 Sm 0.90895 0.90933 0.81802 1.00000
  Y1 Y 0.63622 0.63583 0.27229 1.00000
  Y2 Y 0.36375 0.36420 0.72770 1.00000
  Y3 Y 0.00001 0.00001 0.00000 1.00000
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