K3AsH2Se4O
Alexandria ALEXAlex-ID: agm006314366 · Space group: P2_1/c (#14)
Basic Information
Formula
K3AsH2Se4O
Alex-ID
agm006314366
Elements
5
Sites
44
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,173.25
ų
Cell a
9.7733
Å
Cell b
9.4571
Å
Cell c
15.7645
Å
α angle
53.63
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3AsH2Se4O
K
12.00 · 27.3%
As
4.00 · 9.1%
H
8.00 · 18.2%
Se
16.00 · 36.4%
O
4.00 · 9.1%
Energy & Stability
Energy above hull
0.0059
eV/atom
Formation energy
-0.9695
eV/atom
Corrected total energy
-176.0809
eV
Raw total energy
-173.2717
eV
Electronic Structure
Indirect band gap
1.1937
eV
Direct band gap
1.1937
eV
DOS at Fermi level
-0.0119
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D3E4_13_spg14
Decomposition
K3AsSe4 H2O
Computed at
2024-08-26 13:07:50.966357
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: agm006314366).
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 agm006314366
data_agm006314366
_cell_length_a 9.77328
_cell_length_b 9.45709
_cell_length_c 15.76454
_cell_angle_alpha 53.63096
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1173.25038
_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 0.36300 0.89141 0.21387 1.00000
K2 K 0.86300 0.10859 0.28613 1.00000
K3 K 0.63700 0.10859 0.78613 1.00000
K4 K 0.13700 0.89141 0.71387 1.00000
K5 K 0.11337 0.70274 0.06845 1.00000
K6 K 0.61337 0.29726 0.43155 1.00000
K7 K 0.88663 0.29726 0.93155 1.00000
K8 K 0.38663 0.70274 0.56845 1.00000
K9 K 0.09221 0.41881 0.42749 1.00000
K10 K 0.59221 0.58119 0.07251 1.00000
K11 K 0.90779 0.58119 0.57251 1.00000
K12 K 0.40779 0.41881 0.92749 1.00000
As1 As 0.29307 0.22154 0.29452 1.00000
As2 As 0.79307 0.77846 0.20548 1.00000
As3 As 0.70693 0.77846 0.70548 1.00000
As4 As 0.20693 0.22154 0.79452 1.00000
H1 H 0.12956 0.82994 0.41610 1.00000
H2 H 0.62956 0.17006 0.08390 1.00000
H3 H 0.87044 0.17006 0.58390 1.00000
H4 H 0.37044 0.82994 0.91610 1.00000
H5 H 0.07089 0.80245 0.33434 1.00000
H6 H 0.57089 0.19755 0.16566 1.00000
H7 H 0.92911 0.19755 0.66566 1.00000
H8 H 0.42911 0.80245 0.83434 1.00000
Se1 Se 0.64189 0.94946 0.05840 1.00000
Se2 Se 0.14189 0.05054 0.44160 1.00000
Se3 Se 0.35811 0.05054 0.94160 1.00000
Se4 Se 0.85811 0.94946 0.55840 1.00000
Se5 Se 0.99448 0.94640 0.16673 1.00000
Se6 Se 0.49448 0.05360 0.33327 1.00000
Se7 Se 0.00552 0.05360 0.83327 1.00000
Se8 Se 0.50552 0.94640 0.66673 1.00000
Se9 Se 0.35087 0.49133 0.26363 1.00000
Se10 Se 0.85087 0.50867 0.23637 1.00000
Se11 Se 0.64913 0.50867 0.73637 1.00000
Se12 Se 0.14913 0.49133 0.76363 1.00000
Se13 Se 0.18761 0.27612 0.14369 1.00000
Se14 Se 0.68761 0.72388 0.35631 1.00000
Se15 Se 0.81239 0.72388 0.85631 1.00000
Se16 Se 0.31239 0.27612 0.64369 1.00000
O1 O 0.11151 0.73614 0.40673 1.00000
O2 O 0.61151 0.26386 0.09327 1.00000
O3 O 0.88849 0.26386 0.59327 1.00000
O4 O 0.38849 0.73614 0.90673 1.00000
