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Nd3Dy4ThS8

Alexandria ALEX

Alex-ID: agm050408922 · Space group: R-3m (#166)

Basic Information

Formula
Nd3Dy4ThS8
Alex-ID
agm050408922
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
357.88
ų
Cell a
8.0339
Å
Cell b
8.0339
Å
Cell c
8.0339
Å
α angle
58.95
°
β angle
58.95
°
γ angle
58.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Dy4ThS8
Nd
3.00 · 18.8%
Dy
4.00 · 25.0%
Th
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-2.3112
eV/atom
Corrected total energy
-110.1537
eV
Raw total energy
-104.8460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NdTh3S4 NdDy4S5 Nd4DyS5

Computed at

2025-04-01 21:53:29

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: agm050408922).

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 agm050408922
data_agm050408922
_cell_length_a     8.03391
_cell_length_b     8.03391
_cell_length_c     8.03391
_cell_angle_alpha  58.95011
_cell_angle_beta   58.95011
_cell_angle_gamma  58.95011
_cell_volume       357.87859
_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 0.00000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  S1 S 0.74570 0.74570 0.24360 1.00000
  S2 S 0.74570 0.24360 0.74570 1.00000
  S3 S 0.75544 0.75544 0.75544 1.00000
  S4 S 0.24360 0.74570 0.74570 1.00000
  S5 S 0.75640 0.25430 0.25430 1.00000
  S6 S 0.24456 0.24456 0.24456 1.00000
  S7 S 0.25430 0.75640 0.25430 1.00000
  S8 S 0.25430 0.25430 0.75640 1.00000
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