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Nd3Sm2DyS6

Alexandria ALEX

Alex-ID: agm034195164 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Sm2DyS6
Alex-ID
agm034195164
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.16
ų
Cell a
8.9824
Å
Cell b
8.9824
Å
Cell c
8.0709
Å
α angle
77.24
°
β angle
102.76
°
γ angle
154.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm2DyS6
Nd
3.00 · 25.0%
Sm
2.00 · 16.7%
Dy
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-2.3522
eV/atom
Corrected total energy
-81.3586
eV
Raw total energy
-77.3778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0368
eV
DOS at Fermi level
5.5566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

NdDy4S5 Sm4DyS5 Nd2SmS3

Computed at

2025-01-16 07:40:33

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: agm034195164).

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 agm034195164
data_agm034195164
_cell_length_a     8.98235
_cell_length_b     8.98235
_cell_length_c     8.07094
_cell_angle_alpha  77.23917
_cell_angle_beta   102.76083
_cell_angle_gamma  154.18807
_cell_volume       276.16230
_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 0.83361 0.16639 0.16485 1.00000
  Nd3 Nd 0.16639 0.83361 0.83515 1.00000
  Sm1 Sm 0.16872 0.83128 0.33299 1.00000
  Sm2 Sm 0.83128 0.16872 0.66701 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  S1 S 0.66329 0.33671 0.57818 1.00000
  S2 S 0.33306 0.66694 0.91237 1.00000
  S3 S 0.33671 0.66329 0.42182 1.00000
  S4 S 0.99752 0.00248 0.73790 1.00000
  S5 S 0.00248 0.99752 0.26210 1.00000
  S6 S 0.66694 0.33306 0.08763 1.00000
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