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KAsH4SeO8

Alexandria ALEX

Alex-ID: agm006333683 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
KAsH4SeO8
Alex-ID
agm006333683
Elements
5
Sites
30
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
430.54
ų
Cell a
7.3923
Å
Cell b
5.8213
Å
Cell c
10.0128
Å
α angle
87.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAsH4SeO8
K
2.00 · 6.7%
As
2.00 · 6.7%
H
8.00 · 26.7%
Se
2.00 · 6.7%
O
16.00 · 53.3%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-1.4939
eV/atom
Corrected total energy
-168.5510
eV
Raw total energy
-157.3144
eV

Electronic Structure

Indirect band gap
3.6585
eV
Direct band gap
3.6624
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2835
μB

Additional Information

Prototype ID

ABCD4E8_2_spg4

Decomposition

KAs4(HO4)3 KHSeO4 H10SeO8

Computed at

2024-11-07 16:27:20.325246

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: agm006333683).

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 agm006333683
data_agm006333683
_cell_length_a     7.39227
_cell_length_b     5.82129
_cell_length_c     10.01281
_cell_angle_alpha  87.72715
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       430.53795
_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 0.84246 0.52257 0.58156 1.00000
  K2 K 0.34246 0.47743 0.41844 1.00000
  As1 As 0.11089 0.61742 0.10783 1.00000
  As2 As 0.61089 0.38258 0.89217 1.00000
  H1 H 0.49261 0.59382 0.06682 1.00000
  H2 H 0.43295 0.65075 0.76532 1.00000
  H3 H 0.91037 0.92437 0.13417 1.00000
  H4 H 0.39645 0.93241 0.20791 1.00000
  H5 H 0.89645 0.06759 0.79209 1.00000
  H6 H 0.41037 0.07563 0.86583 1.00000
  H7 H 0.93295 0.34925 0.23468 1.00000
  H8 H 0.99261 0.40618 0.93318 1.00000
  Se1 Se 0.14739 0.97724 0.66309 1.00000
  Se2 Se 0.64739 0.02276 0.33691 1.00000
  O1 O 0.61662 0.56155 0.02570 1.00000
  O2 O 0.52222 0.52464 0.74763 1.00000
  O3 O 0.32440 0.68622 0.15005 1.00000
  O4 O 0.65340 0.74785 0.38249 1.00000
  O5 O 0.97704 0.84923 0.05857 1.00000
  O6 O 0.13979 0.79991 0.53908 1.00000
  O7 O 0.93778 0.92547 0.74349 1.00000
  O8 O 0.31253 0.90095 0.77024 1.00000
  O9 O 0.81253 0.09905 0.22976 1.00000
  O10 O 0.43778 0.07453 0.25651 1.00000
  O11 O 0.63979 0.20009 0.46092 1.00000
  O12 O 0.47704 0.15077 0.94143 1.00000
  O13 O 0.15340 0.25215 0.61751 1.00000
  O14 O 0.82440 0.31378 0.84995 1.00000
  O15 O 0.02222 0.47536 0.25237 1.00000
  O16 O 0.11662 0.43845 0.97430 1.00000
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