KNb2AsS10
Alexandria ALEXAlex-ID: agm021583993 · Space group: Pca2_1 (#29)
Basic Information
Formula
KNb2AsS10
Alex-ID
agm021583993
Elements
4
Sites
56
Space group
Pca2_1 (#29)
Crystal system
orthorhombic
Volume
1,514.54
ų
Cell a
13.1677
Å
Cell b
8.1453
Å
Cell c
14.1211
Å
α angle
90.00
°
β angle
90.25
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KNb2AsS10
K
4.00 · 7.1%
Nb
8.00 · 14.3%
As
4.00 · 7.1%
S
40.00 · 71.4%
Energy & Stability
Energy above hull
0.0042
eV/atom
Formation energy
-1.1156
eV/atom
Corrected total energy
-331.1378
eV
Raw total energy
-304.5994
eV
Electronic Structure
Indirect band gap
1.2870
eV
Direct band gap
1.3129
eV
DOS at Fermi level
-0.0075
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D10_30_spg29
Decomposition
NbS3 As2S3 K3Nb2AsS11 Nb2S9
Computed at
2024-12-14 14:46:01.987364
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: agm021583993).
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 agm021583993
data_agm021583993
_cell_length_a 13.16773
_cell_length_b 8.14526
_cell_length_c 14.12111
_cell_angle_alpha 90.00000
_cell_angle_beta 90.24583
_cell_angle_gamma 90.00000
_cell_volume 1514.54048
_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 0.53012 0.51234 0.41456 1.00000
K2 K 0.03012 0.48766 0.41456 1.00000
K3 K 0.80098 0.48735 0.91471 1.00000
K4 K 0.30098 0.51265 0.91471 1.00000
Nb1 Nb 0.96275 0.06254 0.13155 1.00000
Nb2 Nb 0.46275 0.93746 0.13155 1.00000
Nb3 Nb 0.15841 0.04871 0.63098 1.00000
Nb4 Nb 0.65841 0.95129 0.63098 1.00000
Nb5 Nb 0.86869 0.06225 0.63113 1.00000
Nb6 Nb 0.36869 0.93775 0.63113 1.00000
Nb7 Nb 0.67299 0.04850 0.13128 1.00000
Nb8 Nb 0.17299 0.95150 0.13128 1.00000
As1 As 0.52130 0.61541 0.70606 1.00000
As2 As 0.02130 0.38459 0.70606 1.00000
As3 As 0.81048 0.38487 0.20606 1.00000
As4 As 0.31048 0.61513 0.20606 1.00000
S1 S 0.73723 0.12512 0.75920 1.00000
S2 S 0.23723 0.87488 0.75920 1.00000
S3 S 0.54259 0.11106 0.25822 1.00000
S4 S 0.04259 0.88894 0.25822 1.00000
S5 S 0.09180 0.13536 0.00847 1.00000
S6 S 0.59180 0.86464 0.00847 1.00000
S7 S 0.88366 0.37897 0.61644 1.00000
S8 S 0.38366 0.62103 0.61644 1.00000
S9 S 0.67579 0.36619 0.11304 1.00000
S10 S 0.17579 0.63381 0.11304 1.00000
S11 S 0.01302 0.04334 0.50827 1.00000
S12 S 0.51302 0.95666 0.50827 1.00000
S13 S 0.81721 0.04324 0.00866 1.00000
S14 S 0.31721 0.95676 0.00866 1.00000
S15 S 0.28305 0.10296 0.50142 1.00000
S16 S 0.78305 0.89704 0.50142 1.00000
S17 S 0.50938 0.15357 0.59879 1.00000
S18 S 0.00938 0.84643 0.59879 1.00000
S19 S 0.32192 0.15355 0.09927 1.00000
S20 S 0.82192 0.84645 0.09927 1.00000
S21 S 0.73852 0.13465 0.50796 1.00000
S22 S 0.23852 0.86535 0.50796 1.00000
S23 S 0.54718 0.10221 0.00167 1.00000
S24 S 0.04718 0.89779 0.00167 1.00000
S25 S 0.65552 0.63337 0.61347 1.00000
S26 S 0.15552 0.36663 0.61347 1.00000
S27 S 0.94774 0.37935 0.11704 1.00000
S28 S 0.44774 0.62065 0.11704 1.00000
S29 S 0.81734 0.12390 0.25663 1.00000
S30 S 0.31734 0.87610 0.25663 1.00000
S31 S 0.01507 0.12344 0.75630 1.00000
S32 S 0.51507 0.87656 0.75630 1.00000
S33 S 0.28999 0.11101 0.75798 1.00000
S34 S 0.78999 0.88899 0.75798 1.00000
S35 S 0.09543 0.12503 0.25969 1.00000
S36 S 0.59543 0.87497 0.25969 1.00000
S37 S 0.52779 0.43105 0.81190 1.00000
S38 S 0.02779 0.56895 0.81190 1.00000
S39 S 0.80438 0.56970 0.31159 1.00000
S40 S 0.30438 0.43030 0.31159 1.00000
