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KSrPr2CuS5

Alexandria ALEX

Alex-ID: agm010885342 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
KSrPr2CuS5
Alex-ID
agm010885342
Elements
5
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
525.15
ų
Cell a
7.3667
Å
Cell b
7.3667
Å
Cell c
17.9847
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSrPr2CuS5
K
2.00 · 10.0%
Sr
2.00 · 10.0%
Pr
4.00 · 20.0%
Cu
2.00 · 10.0%
S
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0575
eV/atom
Corrected total energy
-115.4641
eV
Raw total energy
-108.8295
eV

Electronic Structure

Indirect band gap
1.3069
eV
Direct band gap
1.3501
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E5_17_spg63

Decomposition

KSrPr2CuS5

Computed at

2024-04-10 23:14:06.033940

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: agm010885342).

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 agm010885342
data_agm010885342
_cell_length_a     7.36673
_cell_length_b     7.36673
_cell_length_c     17.98473
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.44815
_cell_volume       525.15324
_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
  K1 K 0.52356 0.47644 0.75000 1.00000
  K2 K 0.47644 0.52356 0.25000 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.73022 0.26978 0.10477 1.00000
  Pr2 Pr 0.26978 0.73022 0.89523 1.00000
  Pr3 Pr 0.26978 0.73022 0.60477 1.00000
  Pr4 Pr 0.73022 0.26978 0.39523 1.00000
  Cu1 Cu 0.79751 0.20249 0.75000 1.00000
  Cu2 Cu 0.20249 0.79751 0.25000 1.00000
  S1 S 0.64314 0.35686 0.54545 1.00000
  S2 S 0.35686 0.64314 0.45455 1.00000
  S3 S 0.35686 0.64314 0.04545 1.00000
  S4 S 0.64314 0.35686 0.95455 1.00000
  S5 S 0.89575 0.10425 0.64414 1.00000
  S6 S 0.10425 0.89575 0.35586 1.00000
  S7 S 0.10425 0.89575 0.14414 1.00000
  S8 S 0.89575 0.10425 0.85586 1.00000
  S9 S 0.20177 0.79823 0.75000 1.00000
  S10 S 0.79823 0.20177 0.25000 1.00000
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