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Ba2PrScS5

Alexandria ALEX

Alex-ID: agm005159343 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2PrScS5
Alex-ID
agm005159343
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
499.81
ų
Cell a
4.3108
Å
Cell b
8.9463
Å
Cell c
13.3531
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2PrScS5
Ba
4.00 · 22.2%
Pr
2.00 · 11.1%
Sc
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-2.3988
eV/atom
Corrected total energy
-114.3741
eV
Raw total energy
-107.7395
eV

Electronic Structure

Indirect band gap
1.8841
eV
Direct band gap
2.0137
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Ba(PrS2)2 Ba3(ScS3)2

Computed at

2023-01-19 13:53:44.070706

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: agm005159343).

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 agm005159343
data_agm005159343
_cell_length_a     4.31085
_cell_length_b     8.94630
_cell_length_c     13.35312
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.94138
_cell_volume       499.80884
_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
  Ba1 Ba 0.85970 0.71939 0.80746 1.00000
  Ba2 Ba 0.10474 0.20948 0.68829 1.00000
  Ba3 Ba 0.14030 0.28061 0.30746 1.00000
  Ba4 Ba 0.89526 0.79052 0.18829 1.00000
  Pr1 Pr 0.78718 0.57435 0.51685 1.00000
  Pr2 Pr 0.21282 0.42565 0.01685 1.00000
  Sc1 Sc 0.52702 0.05404 0.95223 1.00000
  Sc2 Sc 0.47298 0.94596 0.45223 1.00000
  S1 S 0.37627 0.75253 0.99856 1.00000
  S2 S 0.67424 0.34849 0.88176 1.00000
  S3 S 0.48999 0.97999 0.77726 1.00000
  S4 S 0.28275 0.56550 0.65876 1.00000
  S5 S 0.95210 0.90420 0.54281 1.00000
  S6 S 0.62373 0.24747 0.49856 1.00000
  S7 S 0.32576 0.65151 0.38176 1.00000
  S8 S 0.51001 0.02001 0.27726 1.00000
  S9 S 0.71725 0.43450 0.15876 1.00000
  S10 S 0.04790 0.09580 0.04281 1.00000
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