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Nd2Sm5Y2

Alexandria ALEX

Alex-ID: agm009351868 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sm5Y2
Alex-ID
agm009351868
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.93
ų
Cell a
6.2816
Å
Cell b
6.2816
Å
Cell c
10.8786
Å
α angle
73.31
°
β angle
73.31
°
γ angle
48.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm5Y2
Nd
2.00 · 22.2%
Sm
5.00 · 55.6%
Y
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
0.0176
eV/atom
Corrected total energy
-45.9298
eV
Raw total energy
-45.9298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_368_spg12

Decomposition

Nd2SmY6 NdSm5 Nd3SmY4

Computed at

2024-05-15 23:01:49.631739

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: agm009351868).

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 agm009351868
data_agm009351868
_cell_length_a     6.28159
_cell_length_b     6.28159
_cell_length_c     10.87862
_cell_angle_alpha  73.31191
_cell_angle_beta   73.31191
_cell_angle_gamma  48.23893
_cell_volume       303.93117
_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 0.66594 0.66594 0.11254 1.00000
  Nd2 Nd 0.33406 0.33406 0.88746 1.00000
  Sm1 Sm 0.66762 0.66762 0.77570 1.00000
  Sm2 Sm 0.33238 0.33238 0.22430 1.00000
  Sm3 Sm 0.00094 0.00094 0.66573 1.00000
  Sm4 Sm 0.99906 0.99906 0.33427 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.66581 0.66581 0.44581 1.00000
  Y2 Y 0.33419 0.33419 0.55419 1.00000
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