K3Ta2S11
Alexandria ALEXAlex-ID: agm005273243 · Space group: P2_1/c (#14)
Basic Information
Formula
K3Ta2S11
Alex-ID
agm005273243
Elements
3
Sites
64
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,749.25
ų
Cell a
9.0142
Å
Cell b
7.7772
Å
Cell c
25.3500
Å
α angle
79.83
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3Ta2S11
K
12.00 · 18.8%
Ta
8.00 · 12.5%
S
44.00 · 68.8%
Energy & Stability
Energy above hull
0.0041
eV/atom
Formation energy
-1.3131
eV/atom
Corrected total energy
-373.6916
eV
Raw total energy
-344.4994
eV
Electronic Structure
Indirect band gap
1.8315
eV
Direct band gap
1.8315
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C11_5_spg14
Decomposition
K3Ta2S11
Computed at
2023-04-19 23:48:41.836346
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: agm005273243).
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 agm005273243
data_agm005273243
_cell_length_a 9.01417
_cell_length_b 7.77723
_cell_length_c 25.35003
_cell_angle_alpha 79.83052
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1749.25104
_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 0.23792 0.30409 0.49168 1.00000
K2 K 0.73792 0.69591 0.00832 1.00000
K3 K 0.74233 0.22862 0.67203 1.00000
K4 K 0.76208 0.69591 0.50832 1.00000
K5 K 0.26208 0.30409 0.99168 1.00000
K6 K 0.29904 0.26079 0.18587 1.00000
K7 K 0.20096 0.26079 0.68587 1.00000
K8 K 0.24233 0.77138 0.82797 1.00000
K9 K 0.75767 0.22862 0.17203 1.00000
K10 K 0.79904 0.73921 0.31413 1.00000
K11 K 0.70096 0.73921 0.81413 1.00000
K12 K 0.25767 0.77138 0.32797 1.00000
Ta1 Ta 0.66708 0.27090 0.92039 1.00000
Ta2 Ta 0.33292 0.72910 0.07961 1.00000
Ta3 Ta 0.54966 0.17936 0.32956 1.00000
Ta4 Ta 0.16708 0.72910 0.57961 1.00000
Ta5 Ta 0.95034 0.17936 0.82956 1.00000
Ta6 Ta 0.45034 0.82064 0.67044 1.00000
Ta7 Ta 0.83292 0.27090 0.42039 1.00000
Ta8 Ta 0.04965 0.82064 0.17044 1.00000
S1 S 0.49257 0.50264 0.08689 1.00000
S2 S 0.62887 0.32785 0.47960 1.00000
S3 S 0.03574 0.99499 0.23287 1.00000
S4 S 0.32961 0.75574 0.17725 1.00000
S5 S 0.44902 0.52806 0.72640 1.00000
S6 S 0.00743 0.50264 0.58689 1.00000
S7 S 0.04730 0.94366 0.62615 1.00000
S8 S 0.37113 0.67215 0.52040 1.00000
S9 S 0.95270 0.05634 0.37385 1.00000
S10 S 0.54730 0.05634 0.87385 1.00000
S11 S 0.36348 0.01908 0.59080 1.00000
S12 S 0.87113 0.32785 0.97960 1.00000
S13 S 0.67039 0.24426 0.82275 1.00000
S14 S 0.40068 0.56881 0.60178 1.00000
S15 S 0.53574 0.00501 0.26713 1.00000
S16 S 0.96426 0.00501 0.76713 1.00000
S17 S 0.05098 0.52806 0.22640 1.00000
S18 S 0.46426 0.99499 0.73287 1.00000
S19 S 0.90860 0.96847 0.09338 1.00000
S20 S 0.15765 0.38308 0.80360 1.00000
S21 S 0.91139 0.08290 0.50638 1.00000
S22 S 0.09932 0.56881 0.10178 1.00000
S23 S 0.58861 0.08290 0.00638 1.00000
S24 S 0.45270 0.94366 0.12615 1.00000
S25 S 0.08861 0.91710 0.49362 1.00000
S26 S 0.63652 0.98092 0.40920 1.00000
S27 S 0.55098 0.47194 0.27360 1.00000
S28 S 0.12887 0.67215 0.02040 1.00000
S29 S 0.82961 0.24426 0.32275 1.00000
S30 S 0.84235 0.61692 0.19640 1.00000
S31 S 0.17039 0.75574 0.67725 1.00000
S32 S 0.59140 0.96847 0.59338 1.00000
S33 S 0.90068 0.43119 0.89822 1.00000
S34 S 0.34235 0.38308 0.30360 1.00000
S35 S 0.99257 0.49736 0.41311 1.00000
S36 S 0.13652 0.01908 0.09080 1.00000
S37 S 0.65765 0.61692 0.69640 1.00000
S38 S 0.94902 0.47194 0.77360 1.00000
S39 S 0.86348 0.98092 0.90920 1.00000
S40 S 0.41139 0.91710 0.99362 1.00000
S41 S 0.50743 0.49736 0.91311 1.00000
S42 S 0.09140 0.03153 0.90662 1.00000
S43 S 0.59932 0.43119 0.39822 1.00000
S44 S 0.40860 0.03153 0.40662 1.00000
