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Pm2Nd3Dy3S8

Alexandria ALEX

Alex-ID: agm077742907 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pm2Nd3Dy3S8
Alex-ID
agm077742907
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
362.32
ų
Cell a
8.0336
Å
Cell b
8.0336
Å
Cell c
8.0336
Å
α angle
59.49
°
β angle
59.49
°
γ angle
59.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd3Dy3S8
Pm
2.00 · 12.5%
Nd
3.00 · 18.8%
Dy
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-2.3450
eV/atom
Corrected total energy
-108.1699
eV
Raw total energy
-102.8622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D8_19_spg166

Decomposition

Nd4DyS5 NdDy4S5 Pm4NdS5

Computed at

2025-03-02 04:25:45

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: agm077742907).

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 agm077742907
data_agm077742907
_cell_length_a     8.03356
_cell_length_b     8.03356
_cell_length_c     8.03356
_cell_angle_alpha  59.48558
_cell_angle_beta   59.48558
_cell_angle_gamma  59.48558
_cell_volume       362.32453
_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
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  S1 S 0.24987 0.73898 0.24987 1.00000
  S2 S 0.75013 0.26102 0.75013 1.00000
  S3 S 0.73898 0.24987 0.24987 1.00000
  S4 S 0.26102 0.75013 0.75013 1.00000
  S5 S 0.24987 0.24987 0.73898 1.00000
  S6 S 0.75013 0.75013 0.26102 1.00000
  S7 S 0.25546 0.25546 0.25546 1.00000
  S8 S 0.74454 0.74454 0.74454 1.00000
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