K4H4W5Se2O23
Alexandria ALEXAlex-ID: agm006282998 · Space group: C2 (#5)
Basic Information
Formula
K4H4W5Se2O23
Alex-ID
agm006282998
Elements
5
Sites
76
Space group
C2 (#5)
Crystal system
monoclinic
Volume
1,212.31
ų
Cell a
11.3580
Å
Cell b
11.3580
Å
Cell c
12.0601
Å
α angle
75.05
°
β angle
104.95
°
γ angle
125.49
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K4H4W5Se2O23
K
8.00 · 10.5%
H
8.00 · 10.5%
W
10.00 · 13.2%
Se
4.00 · 5.3%
O
46.00 · 60.5%
Energy & Stability
Energy above hull
0.0430
eV/atom
Formation energy
-1.9289
eV/atom
Corrected total energy
-552.9017
eV
Raw total energy
-477.0864
eV
Electronic Structure
Indirect band gap
3.9424
eV
Direct band gap
3.9468
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B4C4D5E23_1_spg5
Decomposition
K2W3SeO12 K2W2O7 H2O K2Se2O5
Computed at
2025-03-10 19:53:39.260244
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: agm006282998).
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 agm006282998
data_agm006282998
_cell_length_a 11.35804
_cell_length_b 11.35804
_cell_length_c 12.06008
_cell_angle_alpha 75.04945
_cell_angle_beta 104.95055
_cell_angle_gamma 125.48624
_cell_volume 1212.30665
_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 0.78686 0.15963 0.07707 1.00000
K2 K 0.15963 0.78686 0.92293 1.00000
K3 K 0.07190 0.71760 0.29059 1.00000
K4 K 0.71760 0.07190 0.70941 1.00000
K5 K 0.70439 0.34593 0.42552 1.00000
K6 K 0.34593 0.70439 0.57448 1.00000
K7 K 0.72671 0.73882 0.26356 1.00000
K8 K 0.73882 0.72671 0.73644 1.00000
H1 H 0.42439 0.93013 0.32930 1.00000
H2 H 0.93013 0.42439 0.67070 1.00000
H3 H 0.34748 0.78227 0.28075 1.00000
H4 H 0.78227 0.34748 0.71925 1.00000
H5 H 0.55446 0.14413 0.83311 1.00000
H6 H 0.14413 0.55446 0.16689 1.00000
H7 H 0.65515 0.29970 0.87019 1.00000
H8 H 0.29970 0.65515 0.12981 1.00000
W1 W 0.39448 0.39448 0.50000 1.00000
W2 W 0.05667 0.34441 0.38750 1.00000
W3 W 0.34441 0.05667 0.61250 1.00000
W4 W 0.79081 0.98601 0.45293 1.00000
W5 W 0.98601 0.79081 0.54707 1.00000
W6 W 0.71559 0.52062 0.05531 1.00000
W7 W 0.52062 0.71559 0.94469 1.00000
W8 W 0.11073 0.11073 0.00000 1.00000
W9 W 0.16014 0.44604 0.87817 1.00000
W10 W 0.44604 0.16014 0.12183 1.00000
Se1 Se 0.12731 0.10196 0.32969 1.00000
Se2 Se 0.10196 0.12731 0.67031 1.00000
Se3 Se 0.40806 0.37129 0.83394 1.00000
Se4 Se 0.37129 0.40806 0.16606 1.00000
O1 O 0.46376 0.53720 0.58204 1.00000
O2 O 0.53720 0.46376 0.41796 1.00000
O3 O 0.25873 0.41533 0.37329 1.00000
O4 O 0.41533 0.25873 0.62671 1.00000
O5 O 0.08874 0.49417 0.43986 1.00000
O6 O 0.49417 0.08874 0.56014 1.00000
O7 O 0.86537 0.19431 0.43758 1.00000
O8 O 0.19431 0.86537 0.56242 1.00000
O9 O 0.01406 0.41366 0.93511 1.00000
O10 O 0.41366 0.01406 0.06489 1.00000
O11 O 0.66400 0.66400 0.00000 1.00000
O12 O 0.49837 0.12631 0.27252 1.00000
O13 O 0.12631 0.49837 0.72748 1.00000
O14 O 0.79124 0.56104 0.20057 1.00000
O15 O 0.56104 0.79124 0.79943 1.00000
O16 O 0.33774 0.22154 0.94338 1.00000
O17 O 0.22154 0.33774 0.05662 1.00000
O18 O 0.37828 0.48914 0.87464 1.00000
O19 O 0.48914 0.37828 0.12536 1.00000
O20 O 0.28179 0.16814 0.43608 1.00000
O21 O 0.16814 0.28179 0.56392 1.00000
O22 O 0.01247 0.12721 0.38211 1.00000
O23 O 0.12721 0.01247 0.61789 1.00000
O24 O 0.04171 0.91885 0.36251 1.00000
O25 O 0.91885 0.04171 0.63749 1.00000
O26 O 0.59085 0.45477 0.87327 1.00000
O27 O 0.45477 0.59085 0.12673 1.00000
O28 O 0.00449 0.37586 0.23612 1.00000
O29 O 0.37586 0.00449 0.76388 1.00000
O30 O 0.64304 0.90773 0.53091 1.00000
O31 O 0.90773 0.64304 0.46909 1.00000
O32 O 0.87240 0.60137 0.98951 1.00000
O33 O 0.60137 0.87240 0.01049 1.00000
O34 O 0.83834 0.83834 0.50000 1.00000
O35 O 0.31241 0.64088 0.92396 1.00000
O36 O 0.64088 0.31241 0.07604 1.00000
O37 O 0.70550 0.94814 0.30984 1.00000
O38 O 0.94814 0.70550 0.69016 1.00000
O39 O 0.96434 0.04610 0.07603 1.00000
O40 O 0.04610 0.96434 0.92397 1.00000
O41 O 0.08964 0.24212 0.86699 1.00000
O42 O 0.24212 0.08964 0.13301 1.00000
O43 O 0.65818 0.22273 0.85147 1.00000
O44 O 0.22273 0.65818 0.14853 1.00000
O45 O 0.35574 0.82372 0.34650 1.00000
O46 O 0.82372 0.35574 0.65350 1.00000
