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Pm4DyS5

Alexandria ALEX

Alex-ID: agm064437745 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm4DyS5
Alex-ID
agm064437745
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
227.70
ų
Cell a
14.4494
Å
Cell b
14.4494
Å
Cell c
14.4494
Å
α angle
164.05
°
β angle
164.05
°
γ angle
22.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4DyS5
Pm
4.00 · 40.0%
Dy
1.00 · 10.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-2.3584
eV/atom
Corrected total energy
-67.8278
eV
Raw total energy
-64.5105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

Pm4DyS5

Computed at

2025-02-03 07:10:23

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: agm064437745).

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 agm064437745
data_agm064437745
_cell_length_a     14.44944
_cell_length_b     14.44944
_cell_length_c     14.44944
_cell_angle_alpha  164.05249
_cell_angle_beta   164.05249
_cell_angle_gamma  22.62720
_cell_volume       227.70124
_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 0.39964 0.39964 0.00000 1.00000
  Pm2 Pm 0.80175 0.80175 0.00000 1.00000
  Pm3 Pm 0.19825 0.19825 0.00000 1.00000
  Pm4 Pm 0.60036 0.60036 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  S1 S 0.09747 0.09747 0.00000 1.00000
  S2 S 0.50000 0.50000 0.00000 1.00000
  S3 S 0.90253 0.90253 0.00000 1.00000
  S4 S 0.29919 0.29919 0.00000 1.00000
  S5 S 0.70081 0.70081 0.00000 1.00000
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