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Nd3(Sm4Y)2

Alexandria ALEX

Alex-ID: agm005603083 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(Sm4Y)2
Alex-ID
agm005603083
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
447.02
ų
Cell a
6.2300
Å
Cell b
8.8796
Å
Cell c
8.8796
Å
α angle
83.51
°
β angle
72.57
°
γ angle
72.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(Sm4Y)2
Nd
3.00 · 23.1%
Sm
8.00 · 61.5%
Y
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1655
eV/atom
Formation energy
0.1627
eV/atom
Corrected total energy
-62.9166
eV
Raw total energy
-62.9166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6604
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C8_185_spg12

Decomposition

NdSm5 Nd3SmY4

Computed at

2023-06-16 15:09:53.102238

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: agm005603083).

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 agm005603083
data_agm005603083
_cell_length_a     6.23003
_cell_length_b     8.87959
_cell_length_c     8.87959
_cell_angle_alpha  83.50687
_cell_angle_beta   72.57495
_cell_angle_gamma  72.57495
_cell_volume       447.02228
_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 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 1.00000 0.24152 0.75848 1.00000
  Nd3 Nd 0.00000 0.75848 0.24152 1.00000
  Sm1 Sm 0.21743 0.55513 0.55513 1.00000
  Sm2 Sm 0.78257 0.44487 0.44487 1.00000
  Sm3 Sm 0.95092 0.15620 0.15620 1.00000
  Sm4 Sm 0.04908 0.84380 0.84380 1.00000
  Sm5 Sm 0.67418 0.56976 0.08464 1.00000
  Sm6 Sm 0.67418 0.08464 0.56976 1.00000
  Sm7 Sm 0.32582 0.91536 0.43024 1.00000
  Sm8 Sm 0.32582 0.43024 0.91536 1.00000
  Y1 Y 0.35534 0.28767 0.28767 1.00000
  Y2 Y 0.64466 0.71233 0.71233 1.00000
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