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Pr2ScMnS5

Alexandria ALEX

Alex-ID: agm005159328 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pr2ScMnS5
Alex-ID
agm005159328
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
381.48
ų
Cell a
3.8951
Å
Cell b
8.5738
Å
Cell c
11.7299
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2ScMnS5
Pr
4.00 · 22.2%
Sc
2.00 · 11.1%
Mn
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
-2.0688
eV/atom
Corrected total energy
-128.6505
eV
Raw total energy
-122.0159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
6.6241
Total magnetisation
8.4896
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

PrScS3 Pr2S3 Mn MnS

Computed at

2023-01-19 13:53:29.370942

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: agm005159328).

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 agm005159328
data_agm005159328
_cell_length_a     3.89506
_cell_length_b     8.57375
_cell_length_c     11.72989
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.12937
_cell_volume       381.48356
_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 0.86991 0.73981 0.81006 1.00000
  Pr2 Pr 0.11354 0.22707 0.68833 1.00000
  Pr3 Pr 0.13009 0.26019 0.31006 1.00000
  Pr4 Pr 0.88646 0.77293 0.18833 1.00000
  Sc1 Sc 0.80111 0.60222 0.51276 1.00000
  Sc2 Sc 0.19889 0.39778 0.01276 1.00000
  Mn1 Mn 0.55756 0.11512 0.95050 1.00000
  Mn2 Mn 0.44244 0.88488 0.45050 1.00000
  S1 S 0.35525 0.71050 0.00177 1.00000
  S2 S 0.68978 0.37955 0.86033 1.00000
  S3 S 0.49646 0.99292 0.77476 1.00000
  S4 S 0.28749 0.57498 0.66405 1.00000
  S5 S 0.94993 0.89987 0.56140 1.00000
  S6 S 0.64475 0.28950 0.50177 1.00000
  S7 S 0.31022 0.62045 0.36033 1.00000
  S8 S 0.50354 0.00708 0.27476 1.00000
  S9 S 0.71251 0.42502 0.16405 1.00000
  S10 S 0.05007 0.10013 0.06140 1.00000
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