Navigation

HEAS Data Platform · Materials Science Database

PrSm2(DyS2)3

Alexandria ALEX

Alex-ID: agm030673313 · Space group: C2/m (#12)

Basic Information

Formula
PrSm2(DyS2)3
Alex-ID
agm030673313
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.30
ų
Cell a
8.8693
Å
Cell b
8.8693
Å
Cell c
7.9914
Å
α angle
77.39
°
β angle
102.61
°
γ angle
154.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm2(DyS2)3
Pr
1.00 · 8.3%
Sm
2.00 · 16.7%
Dy
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-2.3411
eV/atom
Corrected total energy
-80.8996
eV
Raw total energy
-76.9188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0630
eV
DOS at Fermi level
5.5665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Sm4DyS5 PrDy4S5 PrSm4S5

Computed at

2025-01-25 07:22:46

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: agm030673313).

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 agm030673313
data_agm030673313
_cell_length_a     8.86926
_cell_length_b     8.86926
_cell_length_c     7.99138
_cell_angle_alpha  77.39184
_cell_angle_beta   102.60816
_cell_angle_gamma  154.23645
_cell_volume       266.30211
_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
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.16406 0.83594 0.83545 1.00000
  Sm2 Sm 0.83594 0.16406 0.16455 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.83266 0.16734 0.66792 1.00000
  Dy3 Dy 0.16734 0.83266 0.33208 1.00000
  S1 S 0.67007 0.32993 0.09301 1.00000
  S2 S 0.33362 0.66638 0.42284 1.00000
  S3 S 0.32993 0.67007 0.90699 1.00000
  S4 S 0.00413 0.99587 0.26473 1.00000
  S5 S 0.99587 0.00413 0.73527 1.00000
  S6 S 0.66638 0.33362 0.57716 1.00000
Get direct link