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Nd3Sm2YS6

Alexandria ALEX

Alex-ID: agm034607991 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Sm2YS6
Alex-ID
agm034607991
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.56
ų
Cell a
8.9882
Å
Cell b
8.9882
Å
Cell c
8.0723
Å
α angle
77.21
°
β angle
102.79
°
γ angle
154.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm2YS6
Nd
3.00 · 25.0%
Sm
2.00 · 16.7%
Y
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-2.3534
eV/atom
Corrected total energy
-83.2326
eV
Raw total energy
-79.2519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0390
eV
DOS at Fermi level
5.6458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_521_spg12

Decomposition

SmYS2 NdY4S5 Nd2SmS3

Computed at

2024-12-04 15:33:38

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: agm034607991).

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 agm034607991
data_agm034607991
_cell_length_a     8.98815
_cell_length_b     8.98815
_cell_length_c     8.07233
_cell_angle_alpha  77.21487
_cell_angle_beta   102.78513
_cell_angle_gamma  154.18559
_cell_volume       276.56311
_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 0.50000 0.00000 1.00000
  Nd2 Nd 0.83359 0.16641 0.16482 1.00000
  Nd3 Nd 0.16641 0.83359 0.83518 1.00000
  Sm1 Sm 0.16851 0.83149 0.33304 1.00000
  Sm2 Sm 0.83149 0.16851 0.66696 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  S1 S 0.66368 0.33632 0.57847 1.00000
  S2 S 0.33310 0.66690 0.91225 1.00000
  S3 S 0.33632 0.66368 0.42153 1.00000
  S4 S 0.99763 0.00237 0.73880 1.00000
  S5 S 0.00237 0.99763 0.26120 1.00000
  S6 S 0.66690 0.33310 0.08775 1.00000
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