K2NaAs3H8O13
Alexandria ALEXAlex-ID: agm006300136 · Space group: P-1 (#2)
Basic Information
Formula
K2NaAs3H8O13
Alex-ID
agm006300136
Elements
5
Sites
54
Space group
P-1 (#2)
Crystal system
triclinic
Volume
776.03
ų
Cell a
7.5822
Å
Cell b
10.6343
Å
Cell c
10.7567
Å
α angle
93.15
°
β angle
108.99
°
γ angle
106.48
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2NaAs3H8O13
K
4.00 · 7.4%
Na
2.00 · 3.7%
As
6.00 · 11.1%
H
16.00 · 29.6%
O
26.00 · 48.1%
Energy & Stability
Energy above hull
0.0256
eV/atom
Formation energy
-1.6736
eV/atom
Corrected total energy
-306.0679
eV
Raw total energy
-287.8084
eV
Electronic Structure
Indirect band gap
3.2729
eV
Direct band gap
3.2729
eV
DOS at Fermi level
0.0000
Total magnetisation
0.4479
μB
Additional Information
Prototype ID
AB2C3D8E13_0_spg2
Decomposition
KAs(HO2)2 Na3As4H5O14 Na5As3O10 H2O
Computed at
2025-01-02 15:07:14
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: agm006300136).
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 agm006300136
data_agm006300136
_cell_length_a 7.58220
_cell_length_b 10.63428
_cell_length_c 10.75666
_cell_angle_alpha 93.14723
_cell_angle_beta 108.98634
_cell_angle_gamma 106.47733
_cell_volume 776.02575
_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 0.45387 0.19080 0.03251 1.00000
K2 K 0.54613 0.80920 0.96749 1.00000
K3 K 0.79331 0.02997 0.33680 1.00000
K4 K 0.20669 0.97003 0.66320 1.00000
Na1 Na 0.40294 0.38676 0.28092 1.00000
Na2 Na 0.59706 0.61324 0.71908 1.00000
As1 As 0.72631 0.00645 0.70961 1.00000
As2 As 0.27369 0.99355 0.29039 1.00000
As3 As 0.77950 0.31391 0.74922 1.00000
As4 As 0.22050 0.68609 0.25078 1.00000
As5 As 0.92385 0.17903 0.00230 1.00000
As6 As 0.07615 0.82097 0.99770 1.00000
H1 H 0.80039 0.47880 0.24788 1.00000
H2 H 0.19961 0.52120 0.75212 1.00000
H3 H 0.78573 0.36058 0.32550 1.00000
H4 H 0.21427 0.63942 0.67450 1.00000
H5 H 0.39970 0.30455 0.75232 1.00000
H6 H 0.60030 0.69545 0.24768 1.00000
H7 H 0.18859 0.27710 0.76118 1.00000
H8 H 0.81141 0.72290 0.23882 1.00000
H9 H 0.42942 0.33733 0.54668 1.00000
H10 H 0.57058 0.66267 0.45332 1.00000
H11 H 0.27965 0.21005 0.44261 1.00000
H12 H 0.72035 0.78995 0.55739 1.00000
H13 H 0.08505 0.31965 0.45469 1.00000
H14 H 0.91495 0.68035 0.54531 1.00000
H15 H 0.95354 0.32520 0.53977 1.00000
H16 H 0.04646 0.67480 0.46023 1.00000
O1 O 0.64040 0.14656 0.66436 1.00000
O2 O 0.35960 0.85344 0.33564 1.00000
O3 O 0.93469 0.08368 0.86146 1.00000
O4 O 0.06531 0.91632 0.13854 1.00000
O5 O 0.17939 0.03849 0.39997 1.00000
O6 O 0.82061 0.96151 0.60003 1.00000
O7 O 0.45972 0.10296 0.26520 1.00000
O8 O 0.54028 0.89704 0.73480 1.00000
O9 O 0.81429 0.29873 0.92032 1.00000
O10 O 0.18571 0.70127 0.07968 1.00000
O11 O 0.61528 0.39647 0.70530 1.00000
O12 O 0.38472 0.60353 0.29470 1.00000
O13 O 0.99194 0.36223 0.72123 1.00000
O14 O 0.00806 0.63777 0.27877 1.00000
O15 O 0.15848 0.25541 0.09593 1.00000
O16 O 0.84152 0.74459 0.90407 1.00000
O17 O 0.76107 0.09106 0.06423 1.00000
O18 O 0.23893 0.90894 0.93577 1.00000
O19 O 0.70281 0.39896 0.25587 1.00000
O20 O 0.29719 0.60104 0.74413 1.00000
O21 O 0.29933 0.24131 0.77785 1.00000
O22 O 0.70067 0.75869 0.22215 1.00000
O23 O 0.32100 0.30937 0.45854 1.00000
O24 O 0.67900 0.69063 0.54146 1.00000
O25 O 0.94602 0.29964 0.44814 1.00000
O26 O 0.05398 0.70036 0.55186 1.00000
