K5As5S9

Alexandria ALEX

Alex-ID: agm008097232 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

K5As5S9

Alex-ID

agm008097232

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

2,217.84

Å³

Cell a

7.3010

Cell b

11.7635

Cell c

25.8232

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K5As5S9

20.00 · 26.3%

36.00 · 47.4%

Energy & Stability

Energy above hull

0.0137

eV/atom

Formation energy

-0.9734

eV/atom

Corrected total energy

-337.6015

Raw total energy

-313.7169

Electronic Structure

Indirect band gap

1.5108

Direct band gap

1.5257

DOS at Fermi level

-0.0002

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A5B5C9_1_spg62

Decomposition

K3AsS3 KAsS2 As

Computed at

2024-12-30 21:56:17

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: agm008097232).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008097232
data_agm008097232
_cell_length_a     7.30101
_cell_length_b     11.76353
_cell_length_c     25.82324
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2217.84451
_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 0.02335 0.35846 0.75000 1.00000
  K2 K 0.52335 0.14154 0.75000 1.00000
  K3 K 0.97665 0.64154 0.25000 1.00000
  K4 K 0.47665 0.85846 0.25000 1.00000
  K5 K 0.00848 0.71768 0.65284 1.00000
  K6 K 0.50848 0.78232 0.84716 1.00000
  K7 K 0.99152 0.28232 0.15284 1.00000
  K8 K 0.49152 0.21768 0.34716 1.00000
  K9 K 0.99152 0.28232 0.34716 1.00000
  K10 K 0.49152 0.21768 0.15284 1.00000
  K11 K 0.00848 0.71768 0.84716 1.00000
  K12 K 0.50848 0.78232 0.65284 1.00000
  K13 K 0.00803 0.37101 0.56345 1.00000
  K14 K 0.50803 0.12899 0.93655 1.00000
  K15 K 0.99197 0.62899 0.06345 1.00000
  K16 K 0.49197 0.87101 0.43655 1.00000
  K17 K 0.99197 0.62899 0.43655 1.00000
  K18 K 0.49197 0.87101 0.06345 1.00000
  K19 K 0.00803 0.37101 0.93655 1.00000
  K20 K 0.50803 0.12899 0.56345 1.00000
  As1 As 0.00551 0.10323 0.48505 1.00000
  As2 As 0.50551 0.39677 0.01495 1.00000
  As3 As 0.99449 0.89677 0.98505 1.00000
  As4 As 0.49449 0.60323 0.51495 1.00000
  As5 As 0.99449 0.89677 0.51495 1.00000
  As6 As 0.49449 0.60323 0.98505 1.00000
  As7 As 0.00551 0.10323 0.01495 1.00000
  As8 As 0.50551 0.39677 0.48505 1.00000
  As9 As 0.01021 0.92088 0.37993 1.00000
  As10 As 0.51021 0.57912 0.12007 1.00000
  As11 As 0.98979 0.07912 0.87993 1.00000
  As12 As 0.48979 0.42088 0.62007 1.00000
  As13 As 0.98979 0.07912 0.62007 1.00000
  As14 As 0.48979 0.42088 0.87993 1.00000
  As15 As 0.01021 0.92088 0.12007 1.00000
  As16 As 0.51021 0.57912 0.37993 1.00000
  As17 As 0.92907 0.99462 0.25000 1.00000
  As18 As 0.42907 0.50538 0.25000 1.00000
  As19 As 0.07093 0.00538 0.75000 1.00000
  As20 As 0.57093 0.49462 0.75000 1.00000
  S1 S 0.82258 0.06336 0.41340 1.00000
  S2 S 0.32258 0.43664 0.08660 1.00000
  S3 S 0.17742 0.93664 0.91340 1.00000
  S4 S 0.67742 0.56336 0.58660 1.00000
  S5 S 0.17742 0.93664 0.58660 1.00000
  S6 S 0.67742 0.56336 0.91340 1.00000
  S7 S 0.82258 0.06336 0.08660 1.00000
  S8 S 0.32258 0.43664 0.41340 1.00000
  S9 S 0.28462 0.11056 0.45231 1.00000
  S10 S 0.78462 0.38944 0.04769 1.00000
  S11 S 0.71538 0.88944 0.95231 1.00000
  S12 S 0.21538 0.61056 0.54769 1.00000
  S13 S 0.71538 0.88944 0.54769 1.00000
  S14 S 0.21538 0.61056 0.95231 1.00000
  S15 S 0.28462 0.11056 0.04769 1.00000
  S16 S 0.78462 0.38944 0.45231 1.00000
  S17 S 0.79833 0.81582 0.34270 1.00000
  S18 S 0.29833 0.68418 0.15730 1.00000
  S19 S 0.20167 0.18418 0.84270 1.00000
  S20 S 0.70167 0.31582 0.65730 1.00000
  S21 S 0.20167 0.18418 0.65730 1.00000
  S22 S 0.70167 0.31582 0.84270 1.00000
  S23 S 0.79833 0.81582 0.15730 1.00000
  S24 S 0.29833 0.68418 0.34270 1.00000
  S25 S 0.15365 0.02261 0.31297 1.00000
  S26 S 0.65365 0.47739 0.18703 1.00000
  S27 S 0.84635 0.97739 0.81297 1.00000
  S28 S 0.34635 0.52261 0.68703 1.00000
  S29 S 0.84635 0.97739 0.68703 1.00000
  S30 S 0.34635 0.52261 0.81297 1.00000
  S31 S 0.15365 0.02261 0.18703 1.00000
  S32 S 0.65365 0.47739 0.31297 1.00000
  S33 S 0.76398 0.15191 0.25000 1.00000
  S34 S 0.26398 0.34809 0.25000 1.00000
  S35 S 0.23602 0.84809 0.75000 1.00000
  S36 S 0.73602 0.65191 0.75000 1.00000

Get direct link