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Nd2Sm4Y

Alexandria ALEX

Alex-ID: agm012425999 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd2Sm4Y
Alex-ID
agm012425999
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
239.69
ų
Cell a
20.4401
Å
Cell b
20.4401
Å
Cell c
20.4401
Å
α angle
10.36
°
β angle
10.36
°
γ angle
10.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm4Y
Nd
2.00 · 28.6%
Sm
4.00 · 57.1%
Y
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
0.0302
eV/atom
Corrected total energy
-34.6904
eV
Raw total energy
-34.6904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9694
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_8_spg166

Decomposition

Nd4SmY NdSm5 Nd3SmY4

Computed at

2025-04-19 21:06:04

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: agm012425999).

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 agm012425999
data_agm012425999
_cell_length_a     20.44008
_cell_length_b     20.44008
_cell_length_c     20.44008
_cell_angle_alpha  10.35705
_cell_angle_beta   10.35705
_cell_angle_gamma  10.35705
_cell_volume       239.69009
_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 0.40520 0.40520 0.40520 1.00000
  Nd2 Nd 0.59480 0.59480 0.59480 1.00000
  Sm1 Sm 0.30997 0.30997 0.30997 1.00000
  Sm2 Sm 0.11931 0.11931 0.11931 1.00000
  Sm3 Sm 0.69003 0.69003 0.69003 1.00000
  Sm4 Sm 0.88069 0.88069 0.88069 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
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