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Nd3Sm(YS2)4

Alexandria ALEX

Alex-ID: agm045679013 · Space group: R-3m (#166)

Basic Information

Formula
Nd3Sm(YS2)4
Alex-ID
agm045679013
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
358.73
ų
Cell a
8.0190
Å
Cell b
8.0190
Å
Cell c
8.0190
Å
α angle
59.29
°
β angle
59.29
°
γ angle
59.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm(YS2)4
Nd
3.00 · 18.8%
Sm
1.00 · 6.3%
Y
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-2.3419
eV/atom
Corrected total energy
-115.3822
eV
Raw total energy
-110.0745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NdY4S5 Nd2SmS3

Computed at

2025-02-28 21:07:54

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: agm045679013).

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 agm045679013
data_agm045679013
_cell_length_a     8.01905
_cell_length_b     8.01905
_cell_length_c     8.01905
_cell_angle_alpha  59.28878
_cell_angle_beta   59.28878
_cell_angle_gamma  59.28878
_cell_volume       358.72541
_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 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Y4 Y 0.00000 0.50000 0.50000 1.00000
  S1 S 0.74310 0.24672 0.24672 1.00000
  S2 S 0.24672 0.24672 0.74310 1.00000
  S3 S 0.25511 0.25511 0.25511 1.00000
  S4 S 0.24672 0.74310 0.24672 1.00000
  S5 S 0.75328 0.25690 0.75328 1.00000
  S6 S 0.74489 0.74489 0.74489 1.00000
  S7 S 0.75328 0.75328 0.25690 1.00000
  S8 S 0.25690 0.75328 0.75328 1.00000
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