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PrSmSO6

Alexandria ALEX

Alex-ID: agm067947740 · Space group: P-1 (#2)

Basic Information

Formula
PrSmSO6
Alex-ID
agm067947740
Elements
4
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
251.90
ų
Cell a
5.7321
Å
Cell b
5.7829
Å
Cell c
7.8928
Å
α angle
98.29
°
β angle
103.03
°
γ angle
90.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSmSO6
Pr
2.00 · 11.1%
Sm
2.00 · 11.1%
S
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.1926
eV/atom
Corrected total energy
-144.2356
eV
Raw total energy
-134.4812
eV

Electronic Structure

Indirect band gap
4.9594
eV
Direct band gap
5.0904
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_884_spg2

Decomposition

PrSmSO6

Computed at

2024-12-23 04:38:58

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: agm067947740).

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 agm067947740
data_agm067947740
_cell_length_a     5.73214
_cell_length_b     5.78288
_cell_length_c     7.89277
_cell_angle_alpha  98.29483
_cell_angle_beta   103.03277
_cell_angle_gamma  90.92493
_cell_volume       251.90418
_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 0.95255 0.71730 0.33941 1.00000
  Pr2 Pr 0.04745 0.28270 0.66059 1.00000
  Sm1 Sm 0.54931 0.78268 0.65296 1.00000
  Sm2 Sm 0.45069 0.21732 0.34704 1.00000
  S1 S 0.19870 0.77993 0.93715 1.00000
  S2 S 0.80130 0.22007 0.06285 1.00000
  O1 O 0.25545 0.50317 0.49740 1.00000
  O2 O 0.24781 0.99630 0.86659 1.00000
  O3 O 0.75054 0.17354 0.86696 1.00000
  O4 O 0.75219 0.00370 0.13341 1.00000
  O5 O 0.74455 0.49683 0.50260 1.00000
  O6 O 0.35622 0.59945 0.87408 1.00000
  O7 O 0.05441 0.31330 0.13551 1.00000
  O8 O 0.24946 0.82646 0.13304 1.00000
  O9 O 0.64378 0.40055 0.12592 1.00000
  O10 O 0.94559 0.68670 0.86449 1.00000
  O11 O 0.25422 0.00525 0.50160 1.00000
  O12 O 0.74578 0.99475 0.49840 1.00000
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