K4H4Se3SO16

Alexandria ALEX

Alex-ID: agm006308906 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

K4H4Se3SO16

Alex-ID

agm006308906

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

438.16

Å³

Cell a

7.5301

Cell b

7.7624

Cell c

7.7551

α angle

90.05

β angle

89.95

γ angle

104.85

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K4H4Se3SO16

4.00 · 14.3%

3.00 · 10.7%

1.00 · 3.6%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0090

eV/atom

Formation energy

-1.6580

eV/atom

Corrected total energy

-157.7219

Raw total energy

-145.8218

Electronic Structure

Indirect band gap

3.3660

Direct band gap

3.3731

DOS at Fermi level

0.0000

Total magnetisation

0.0629

μB

Additional Information

Prototype ID

AB3C4D4E16_16_spg1

Decomposition

KHSeO4 KHSO4

Computed at

2024-12-05 07:32:50

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: agm006308906).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006308906
data_agm006308906
_cell_length_a     7.53006
_cell_length_b     7.76239
_cell_length_c     7.75511
_cell_angle_alpha  90.04915
_cell_angle_beta   89.95480
_cell_angle_gamma  104.84767
_cell_volume       438.16018
_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 0.67672 0.17724 0.37221 1.00000
  K2 K 0.82312 0.81269 0.86225 1.00000
  K3 K 0.32274 0.81643 0.62173 1.00000
  K4 K 0.16999 0.17379 0.13074 1.00000
  H1 H 0.61175 0.61322 0.19582 1.00000
  H2 H 0.89628 0.39841 0.68553 1.00000
  H3 H 0.39785 0.40055 0.81895 1.00000
  H4 H 0.09420 0.60310 0.31221 1.00000
  Se1 Se 0.68491 0.24551 0.88260 1.00000
  Se2 Se 0.18801 0.25381 0.61899 1.00000
  Se3 Se 0.31186 0.74856 0.11826 1.00000
  S1 S 0.81695 0.75181 0.37908 1.00000
  O1 O 0.69907 0.79168 0.51573 1.00000
  O2 O 0.81549 0.20199 0.03839 1.00000
  O3 O 0.31924 0.21240 0.46261 1.00000
  O4 O 0.18407 0.78861 0.95849 1.00000
  O5 O 0.70380 0.57904 0.27721 1.00000
  O6 O 0.80784 0.43742 0.76915 1.00000
  O7 O 0.31233 0.44333 0.73564 1.00000
  O8 O 0.18475 0.56058 0.23558 1.00000
  O9 O 0.87092 0.89594 0.25201 1.00000
  O10 O 0.62887 0.08180 0.74019 1.00000
  O11 O 0.12838 0.08833 0.75854 1.00000
  O12 O 0.36679 0.91527 0.25747 1.00000
  O13 O 0.97374 0.69163 0.44859 1.00000
  O14 O 0.50785 0.31351 0.95882 1.00000
  O15 O 0.01239 0.32538 0.54394 1.00000
  O16 O 0.49009 0.67798 0.04927 1.00000

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