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KPr2PaS5

Alexandria ALEX

Alex-ID: agm005178437 · Space group: Immm (#71)

Basic Information

Formula
KPr2PaS5
Alex-ID
agm005178437
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
257.15
ų
Cell a
5.0773
Å
Cell b
7.2644
Å
Cell c
8.2612
Å
α angle
116.08
°
β angle
107.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPr2PaS5
K
1.00 · 11.1%
Pr
2.00 · 22.2%
Pa
1.00 · 11.1%
S
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1408
eV/atom
Formation energy
-2.0809
eV/atom
Corrected total energy
-59.5338
eV
Raw total energy
-56.2165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0334
eV
DOS at Fermi level
3.9121
Total magnetisation
0.0629
μB

Additional Information

Prototype ID

ABC2D5_365_spg71

Decomposition

KPrS2 Pa5S6 Pr2S3 Pr2PaS5

Computed at

2023-01-19 13:52:53.051526

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: agm005178437).

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 agm005178437
data_agm005178437
_cell_length_a     5.07731
_cell_length_b     7.26440
_cell_length_c     8.26119
_cell_angle_alpha  116.08283
_cell_angle_beta   107.89653
_cell_angle_gamma  90.00000
_cell_volume       257.15486
_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 0.00000 0.50000 0.00000 1.00000
  Pr1 Pr 0.20371 0.20371 0.40741 1.00000
  Pr2 Pr 0.79629 0.79629 0.59259 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  S1 S 0.64792 0.91036 0.29585 1.00000
  S2 S 0.35208 0.08964 0.70415 1.00000
  S3 S 0.35208 0.61452 0.70415 1.00000
  S4 S 0.64792 0.38548 0.29585 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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