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NdSm2DyS6

Alexandria ALEX

Alex-ID: agm004960239 · Space group: R3 (#146)

Basic Information

Formula
NdSm2DyS6
Alex-ID
agm004960239
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
271.20
ų
Cell a
7.0764
Å
Cell b
7.0764
Å
Cell c
7.4703
Å
α angle
61.73
°
β angle
61.73
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm2DyS6
Nd
1.00 · 10.0%
Sm
2.00 · 20.0%
Dy
1.00 · 10.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
-2.4270
eV/atom
Corrected total energy
-67.8582
eV
Raw total energy
-63.8775
eV

Electronic Structure

Indirect band gap
2.4532
eV
Direct band gap
2.5884
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Sm2S3 NdSmS3 Nd(DyS2)3

Computed at

2022-08-03 00:40:39.543913

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: agm004960239).

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 agm004960239
data_agm004960239
_cell_length_a     7.07638
_cell_length_b     7.07638
_cell_length_c     7.47027
_cell_angle_alpha  61.72622
_cell_angle_beta   61.72725
_cell_angle_gamma  59.99898
_cell_volume       271.20351
_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 0.81201 0.81203 0.56391 1.00000
  Sm1 Sm 0.52031 0.52028 0.43916 1.00000
  Sm2 Sm 0.01743 0.01750 0.94761 1.00000
  Dy1 Dy 0.31625 0.31619 0.05134 1.00000
  S1 S 0.60971 0.21409 0.25072 1.00000
  S2 S 0.21408 0.92547 0.25072 1.00000
  S3 S 0.92550 0.60972 0.25075 1.00000
  S4 S 0.41113 0.71064 0.75365 1.00000
  S5 S 0.71065 0.12451 0.75367 1.00000
  S6 S 0.12453 0.41116 0.75367 1.00000
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