Navigation

HEAS Data Platform · Materials Science Database

KPr2Ag3S5

Alexandria ALEX

Alex-ID: agm020023185 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
KPr2Ag3S5
Alex-ID
agm020023185
Elements
4
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
546.61
ų
Cell a
7.7187
Å
Cell b
7.7187
Å
Cell c
17.2741
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPr2Ag3S5
K
2.00 · 9.1%
Pr
4.00 · 18.2%
Ag
6.00 · 27.3%
S
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4690
eV/atom
Corrected total energy
-112.0410
eV
Raw total energy
-105.4064
eV

Electronic Structure

Indirect band gap
1.4291
eV
Direct band gap
1.4291
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D5_8_spg63

Decomposition

KPr2Ag3S5

Computed at

2024-10-16 02:26:47.450350

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: agm020023185).

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 agm020023185
data_agm020023185
_cell_length_a     7.71871
_cell_length_b     7.71871
_cell_length_c     17.27413
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.91925
_cell_volume       546.60508
_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 0.07755 0.92245 0.25000 1.00000
  K2 K 0.92245 0.07755 0.75000 1.00000
  Pr1 Pr 0.18925 0.81075 0.90430 1.00000
  Pr2 Pr 0.81075 0.18925 0.09570 1.00000
  Pr3 Pr 0.18925 0.81075 0.59570 1.00000
  Pr4 Pr 0.81075 0.18925 0.40430 1.00000
  Ag1 Ag 0.34502 0.65498 0.25000 1.00000
  Ag2 Ag 0.65498 0.34502 0.75000 1.00000
  Ag3 Ag 0.58517 0.41483 0.45620 1.00000
  Ag4 Ag 0.41483 0.58517 0.54380 1.00000
  Ag5 Ag 0.58517 0.41483 0.04380 1.00000
  Ag6 Ag 0.41483 0.58517 0.95620 1.00000
  S1 S 0.56406 0.43594 0.88040 1.00000
  S2 S 0.43594 0.56406 0.11960 1.00000
  S3 S 0.56406 0.43594 0.61960 1.00000
  S4 S 0.43594 0.56406 0.38040 1.00000
  S5 S 0.17730 0.82270 0.42984 1.00000
  S6 S 0.82270 0.17730 0.57016 1.00000
  S7 S 0.17730 0.82270 0.07016 1.00000
  S8 S 0.82270 0.17730 0.92984 1.00000
  S9 S 0.74634 0.25366 0.25000 1.00000
  S10 S 0.25366 0.74634 0.75000 1.00000
Get direct link