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K2PaAsS5

Alexandria ALEX

Alex-ID: agm005159294 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2PaAsS5
Alex-ID
agm005159294
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
536.53
ų
Cell a
4.2415
Å
Cell b
9.2216
Å
Cell c
14.0951
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PaAsS5
K
4.00 · 22.2%
Pa
2.00 · 11.1%
As
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0721
eV/atom
Formation energy
-1.4703
eV/atom
Corrected total energy
-100.4454
eV
Raw total energy
-93.8108
eV

Electronic Structure

Indirect band gap
1.1932
eV
Direct band gap
1.1932
eV
DOS at Fermi level
-0.0059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_224_spg36

Decomposition

KAsS2 KPaS3

Computed at

2023-01-19 13:52:53.315522

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: agm005159294).

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 agm005159294
data_agm005159294
_cell_length_a     4.24153
_cell_length_b     9.22161
_cell_length_c     14.09509
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.29576
_cell_volume       536.53457
_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 0.86834 0.73669 0.81871 1.00000
  K2 K 0.09935 0.19870 0.65379 1.00000
  K3 K 0.13166 0.26331 0.31871 1.00000
  K4 K 0.90065 0.80130 0.15379 1.00000
  Pa1 Pa 0.79192 0.58383 0.53659 1.00000
  Pa2 Pa 0.20808 0.41617 0.03659 1.00000
  As1 As 0.54915 0.09830 0.92899 1.00000
  As2 As 0.45085 0.90170 0.42899 1.00000
  S1 S 0.34271 0.68542 0.99243 1.00000
  S2 S 0.68043 0.36086 0.91081 1.00000
  S3 S 0.50782 0.01565 0.78337 1.00000
  S4 S 0.28235 0.56470 0.65408 1.00000
  S5 S 0.93655 0.87310 0.54520 1.00000
  S6 S 0.65729 0.31458 0.49243 1.00000
  S7 S 0.31957 0.63914 0.41081 1.00000
  S8 S 0.49218 0.98435 0.28337 1.00000
  S9 S 0.71765 0.43530 0.15408 1.00000
  S10 S 0.06345 0.12690 0.04520 1.00000
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