Navigation

HEAS Data Platform · Materials Science Database

PmSm2DyS6

Alexandria ALEX

Alex-ID: agm004960366 · Space group: R3 (#146)

Basic Information

Formula
PmSm2DyS6
Alex-ID
agm004960366
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
269.64
ų
Cell a
7.0612
Å
Cell b
7.0613
Å
Cell c
7.4579
Å
α angle
61.74
°
β angle
61.74
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm2DyS6
Pm
1.00 · 10.0%
Sm
2.00 · 20.0%
Dy
1.00 · 10.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-2.4321
eV/atom
Corrected total energy
-67.8869
eV
Raw total energy
-63.9062
eV

Electronic Structure

Indirect band gap
2.4532
eV
Direct band gap
2.5981
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

PmDyS3 Sm2S3

Computed at

2022-08-03 00:54:43.171951

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: agm004960366).

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 agm004960366
data_agm004960366
_cell_length_a     7.06119
_cell_length_b     7.06131
_cell_length_c     7.45793
_cell_angle_alpha  61.74025
_cell_angle_beta   61.74168
_cell_angle_gamma  59.99560
_cell_volume       269.64468
_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 0.81296 0.81301 0.56100 1.00000
  Sm1 Sm 0.52022 0.52017 0.43947 1.00000
  Sm2 Sm 0.01791 0.01797 0.94623 1.00000
  Dy1 Dy 0.31626 0.31621 0.05128 1.00000
  S1 S 0.60974 0.21262 0.25171 1.00000
  S2 S 0.21257 0.92593 0.25171 1.00000
  S3 S 0.92596 0.60978 0.25174 1.00000
  S4 S 0.41469 0.70986 0.75399 1.00000
  S5 S 0.70990 0.12133 0.75404 1.00000
  S6 S 0.12138 0.41474 0.75403 1.00000
Get direct link