K2BaTa6(I5O)3
Alexandria ALEXAlex-ID: agm010877098 · Space group: C2/c (#15)
Basic Information
Formula
K2BaTa6(I5O)3
Alex-ID
agm010877098
Elements
5
Sites
54
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,877.51
ų
Cell a
10.5275
Å
Cell b
10.5275
Å
Cell c
19.5840
Å
α angle
89.60
°
β angle
89.60
°
γ angle
120.10
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2BaTa6(I5O)3
K
4.00 · 7.4%
Ba
2.00 · 3.7%
Ta
12.00 · 22.2%
I
30.00 · 55.6%
O
6.00 · 11.1%
Energy & Stability
Energy above hull
0.0481
eV/atom
Formation energy
-1.1555
eV/atom
Corrected total energy
-289.1376
eV
Raw total energy
-284.9239
eV
Electronic Structure
Indirect band gap
0.3136
eV
Direct band gap
0.3373
eV
DOS at Fermi level
4.5058
Total magnetisation
1.9758
μB
Additional Information
Prototype ID
AB2C3D6E15_0_spg15
Decomposition
BaI2 Ta3I7 KI Ta2O5 Ta
Computed at
2024-09-22 12:20:19.870963
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: agm010877098).
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 agm010877098
data_agm010877098
_cell_length_a 10.52751
_cell_length_b 10.52751
_cell_length_c 19.58396
_cell_angle_alpha 89.60434
_cell_angle_beta 89.60434
_cell_angle_gamma 120.10466
_cell_volume 1877.51030
_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 0.67332 0.35500 0.48294 1.00000
K2 K 0.35500 0.67332 0.98294 1.00000
K3 K 0.32668 0.64500 0.51706 1.00000
K4 K 0.64500 0.32668 0.01706 1.00000
Ba1 Ba 0.67110 0.32890 0.75000 1.00000
Ba2 Ba 0.32890 0.67110 0.25000 1.00000
Ta1 Ta 0.83752 0.01690 0.81060 1.00000
Ta2 Ta 0.98059 0.81654 0.81441 1.00000
Ta3 Ta 0.16475 0.15355 0.80797 1.00000
Ta4 Ta 0.01690 0.83752 0.31060 1.00000
Ta5 Ta 0.15355 0.16475 0.30797 1.00000
Ta6 Ta 0.81654 0.98059 0.31441 1.00000
Ta7 Ta 0.16248 0.98310 0.18940 1.00000
Ta8 Ta 0.01941 0.18346 0.18559 1.00000
Ta9 Ta 0.83525 0.84645 0.19203 1.00000
Ta10 Ta 0.98310 0.16248 0.68940 1.00000
Ta11 Ta 0.84645 0.83525 0.69203 1.00000
Ta12 Ta 0.18346 0.01941 0.68559 1.00000
I1 I 0.21762 0.01398 0.41102 1.00000
I2 I 0.98239 0.20004 0.41149 1.00000
I3 I 0.79467 0.77618 0.41403 1.00000
I4 I 0.01398 0.21762 0.91102 1.00000
I5 I 0.77618 0.79467 0.91403 1.00000
I6 I 0.20004 0.98239 0.91149 1.00000
I7 I 0.78238 0.98602 0.58898 1.00000
I8 I 0.01761 0.79996 0.58851 1.00000
I9 I 0.20533 0.22382 0.58597 1.00000
I10 I 0.98602 0.78238 0.08898 1.00000
I11 I 0.22382 0.20533 0.08597 1.00000
I12 I 0.79996 0.01761 0.08851 1.00000
I13 I 0.60546 0.05769 0.88675 1.00000
I14 I 0.93411 0.54384 0.88695 1.00000
I15 I 0.44426 0.38638 0.88132 1.00000
I16 I 0.05769 0.60546 0.38675 1.00000
I17 I 0.38638 0.44426 0.38132 1.00000
I18 I 0.54384 0.93411 0.38695 1.00000
I19 I 0.39454 0.94231 0.11325 1.00000
I20 I 0.06589 0.45616 0.11305 1.00000
I21 I 0.55574 0.61362 0.11868 1.00000
I22 I 0.94231 0.39454 0.61325 1.00000
I23 I 0.61362 0.55574 0.61868 1.00000
I24 I 0.45616 0.06589 0.61305 1.00000
I25 I 0.41733 0.20918 0.24827 1.00000
I26 I 0.79123 0.20877 0.25000 1.00000
I27 I 0.79082 0.58267 0.25173 1.00000
I28 I 0.20918 0.41733 0.74827 1.00000
I29 I 0.58267 0.79082 0.75173 1.00000
I30 I 0.20877 0.79123 0.75000 1.00000
O1 O 0.15751 0.32082 0.24898 1.00000
O2 O 0.67918 0.84249 0.25102 1.00000
O3 O 0.16514 0.83486 0.25000 1.00000
O4 O 0.32082 0.15751 0.74898 1.00000
O5 O 0.83486 0.16514 0.75000 1.00000
O6 O 0.84249 0.67918 0.75102 1.00000
