KNaCdAs2O7
Alexandria ALEXAlex-ID: agm010899432 · Space group: P2_1/c (#14)
Basic Information
Formula
KNaCdAs2O7
Alex-ID
agm010899432
Elements
5
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
873.11
ų
Cell a
7.3764
Å
Cell b
8.2343
Å
Cell c
16.8426
Å
α angle
58.59
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KNaCdAs2O7
K
4.00 · 8.3%
Na
4.00 · 8.3%
Cd
4.00 · 8.3%
As
8.00 · 16.7%
O
28.00 · 58.3%
Energy & Stability
Energy above hull
0.0132
eV/atom
Formation energy
-1.8834
eV/atom
Corrected total energy
-279.8072
eV
Raw total energy
-260.1430
eV
Electronic Structure
Indirect band gap
2.6812
eV
Direct band gap
2.7000
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD2E7_30_spg14
Decomposition
Na5As3O10 K2CdAs2O7 NaCdAsO4 Cd(AsO3)2
Computed at
2024-11-01 10:10:07.301413
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: agm010899432).
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 agm010899432
data_agm010899432
_cell_length_a 7.37638
_cell_length_b 8.23431
_cell_length_c 16.84259
_cell_angle_alpha 58.59122
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 873.10834
_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 0.21627 0.49468 0.12951 1.00000
K2 K 0.28373 0.49468 0.62951 1.00000
K3 K 0.78373 0.50532 0.87049 1.00000
K4 K 0.71627 0.50532 0.37049 1.00000
Na1 Na 0.47923 0.94673 0.39486 1.00000
Na2 Na 0.97923 0.05327 0.10514 1.00000
Na3 Na 0.52077 0.05327 0.60514 1.00000
Na4 Na 0.02077 0.94673 0.89486 1.00000
Cd1 Cd 0.48080 0.04986 0.11561 1.00000
Cd2 Cd 0.51920 0.95014 0.88439 1.00000
Cd3 Cd 0.01920 0.04986 0.61561 1.00000
Cd4 Cd 0.98080 0.95014 0.38439 1.00000
As1 As 0.27499 0.27274 0.90230 1.00000
As2 As 0.22501 0.27274 0.40230 1.00000
As3 As 0.22427 0.72856 0.29492 1.00000
As4 As 0.27573 0.72856 0.79492 1.00000
As5 As 0.77499 0.72726 0.59770 1.00000
As6 As 0.72501 0.72726 0.09770 1.00000
As7 As 0.77573 0.27144 0.70508 1.00000
As8 As 0.72427 0.27144 0.20508 1.00000
O1 O 0.51930 0.25305 0.16258 1.00000
O2 O 0.92203 0.74820 0.04309 1.00000
O3 O 0.07797 0.25180 0.95691 1.00000
O4 O 0.22076 0.13359 0.35358 1.00000
O5 O 0.57797 0.74820 0.54309 1.00000
O6 O 0.47132 0.24650 0.96251 1.00000
O7 O 0.27924 0.13359 0.85358 1.00000
O8 O 0.42203 0.25180 0.45691 1.00000
O9 O 0.77924 0.86641 0.64642 1.00000
O10 O 0.48070 0.74695 0.83742 1.00000
O11 O 0.52868 0.75350 0.03749 1.00000
O12 O 0.76719 0.11643 0.82352 1.00000
O13 O 0.58928 0.26788 0.64861 1.00000
O14 O 0.97132 0.75350 0.53749 1.00000
O15 O 0.71062 0.49421 0.20269 1.00000
O16 O 0.23281 0.88357 0.17648 1.00000
O17 O 0.02868 0.24650 0.46251 1.00000
O18 O 0.73281 0.11643 0.32352 1.00000
O19 O 0.26719 0.88357 0.67648 1.00000
O20 O 0.28938 0.50579 0.79731 1.00000
O21 O 0.91072 0.26788 0.14861 1.00000
O22 O 0.08928 0.73212 0.85139 1.00000
O23 O 0.01930 0.74695 0.33742 1.00000
O24 O 0.41072 0.73212 0.35139 1.00000
O25 O 0.98070 0.25305 0.66258 1.00000
O26 O 0.72076 0.86641 0.14642 1.00000
O27 O 0.21062 0.50579 0.29731 1.00000
O28 O 0.78938 0.49421 0.70269 1.00000
