Navigation

HEAS Data Platform · Materials Science Database

Sr2SmPaS6

Alexandria ALEX

Alex-ID: agm004960010 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Sr2SmPaS6
Alex-ID
agm004960010
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
540.07
ų
Cell a
7.0210
Å
Cell b
7.5143
Å
Cell c
10.2368
Å
α angle
90.00
°
β angle
89.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2SmPaS6
Sr
4.00 · 20.0%
Sm
2.00 · 10.0%
Pa
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3418
eV/atom
Corrected total energy
-131.5531
eV
Raw total energy
-123.5916
eV

Electronic Structure

Indirect band gap
2.0269
eV
Direct band gap
2.0269
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

Sr2SmPaS6

Computed at

2022-08-03 02:26:42.970235

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: agm004960010).

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 agm004960010
data_agm004960010
_cell_length_a     7.02098
_cell_length_b     7.51431
_cell_length_c     10.23682
_cell_angle_alpha  90.00000
_cell_angle_beta   89.79231
_cell_angle_gamma  90.00000
_cell_volume       540.06924
_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
  Sr1 Sr 0.02795 0.92018 0.25147 1.00000
  Sr2 Sr 0.52795 0.57982 0.75147 1.00000
  Sr3 Sr 0.97205 0.07982 0.74853 1.00000
  Sr4 Sr 0.47205 0.42018 0.24853 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.50000 0.00000 1.00000
  S1 S 0.30243 0.68879 0.06159 1.00000
  S2 S 0.80243 0.81121 0.56159 1.00000
  S3 S 0.69757 0.31121 0.93841 1.00000
  S4 S 0.19757 0.18879 0.43841 1.00000
  S5 S 0.31737 0.70285 0.43384 1.00000
  S6 S 0.81737 0.79715 0.93384 1.00000
  S7 S 0.68263 0.29715 0.56616 1.00000
  S8 S 0.18263 0.20285 0.06616 1.00000
  S9 S 0.87937 0.54194 0.24306 1.00000
  S10 S 0.37937 0.95806 0.74306 1.00000
  S11 S 0.12063 0.45806 0.75694 1.00000
  S12 S 0.62063 0.04194 0.25694 1.00000
Get direct link