Navigation

HEAS Data Platform · Materials Science Database

Nd2Sm8Y3

Alexandria ALEX

Alex-ID: agm005603069 · Space group: P-1 (#2)

Basic Information

Formula
Nd2Sm8Y3
Alex-ID
agm005603069
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
437.63
ų
Cell a
6.2772
Å
Cell b
6.2767
Å
Cell c
11.4607
Å
α angle
79.48
°
β angle
90.01
°
γ angle
99.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm8Y3
Nd
2.00 · 15.4%
Sm
8.00 · 61.5%
Y
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
0.0194
eV/atom
Corrected total energy
-66.4697
eV
Raw total energy
-66.4697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_364_spg2

Decomposition

Nd2SmY6 Sm2Y NdSm5

Computed at

2023-06-16 16:45:15.707465

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: agm005603069).

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 agm005603069
data_agm005603069
_cell_length_a     6.27717
_cell_length_b     6.27672
_cell_length_c     11.46068
_cell_angle_alpha  79.47793
_cell_angle_beta   90.01423
_cell_angle_gamma  99.52476
_cell_volume       437.62863
_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 0.76968 0.61590 0.53956 1.00000
  Nd2 Nd 0.23032 0.38410 0.46044 1.00000
  Sm1 Sm 0.07760 0.46242 0.15244 1.00000
  Sm2 Sm 0.92240 0.53758 0.84756 1.00000
  Sm3 Sm 0.15461 0.92334 0.30528 1.00000
  Sm4 Sm 0.84539 0.07666 0.69472 1.00000
  Sm5 Sm 0.30775 0.84617 0.61712 1.00000
  Sm6 Sm 0.38329 0.30705 0.77089 1.00000
  Sm7 Sm 0.61671 0.69295 0.22911 1.00000
  Sm8 Sm 0.69225 0.15383 0.38288 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.53880 0.23137 0.07609 1.00000
  Y3 Y 0.46120 0.76863 0.92391 1.00000
Get direct link