Navigation

HEAS Data Platform · Materials Science Database

Pm3(DyS2)2

Alexandria ALEX

Alex-ID: agm005693784 · Space group: P-3m1 (#164)

Basic Information

Formula
Pm3(DyS2)2
Alex-ID
agm005693784
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
217.33
ų
Cell a
3.9230
Å
Cell b
3.9230
Å
Cell c
16.3070
Å
α angle
90.02
°
β angle
89.98
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(DyS2)2
Pm
3.00 · 33.3%
Dy
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-2.0567
eV/atom
Corrected total energy
-58.4794
eV
Raw total energy
-55.8256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.6576
Total magnetisation
0.9177
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Pm4DyS5 PmDy4S5 Dy

Computed at

2023-06-29 01:54:10.519837

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: agm005693784).

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 agm005693784
data_agm005693784
_cell_length_a     3.92297
_cell_length_b     3.92297
_cell_length_c     16.30696
_cell_angle_alpha  90.01632
_cell_angle_beta   89.98369
_cell_angle_gamma  120.00169
_cell_volume       217.33364
_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 0.66628 0.33372 0.40679 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.33372 0.66628 0.59321 1.00000
  Dy1 Dy 0.66696 0.33304 0.79642 1.00000
  Dy2 Dy 0.33304 0.66696 0.20358 1.00000
  S1 S 0.33349 0.66651 0.89327 1.00000
  S2 S 0.99964 0.00036 0.29958 1.00000
  S3 S 0.00036 0.99964 0.70042 1.00000
  S4 S 0.66651 0.33349 0.10673 1.00000
Get direct link