KZr(TaI3)6
Alexandria ALEXAlex-ID: agm022354530 · Space group: P-31c (#163)
Basic Information
Formula
KZr(TaI3)6
Alex-ID
agm022354530
Elements
4
Sites
52
Space group
P-31c (#163)
Crystal system
trigonal
Volume
1,938.92
ų
Cell a
10.6040
Å
Cell b
10.6040
Å
Cell c
19.9108
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KZr(TaI3)6
K
2.00 · 3.8%
Zr
2.00 · 3.8%
Ta
12.00 · 23.1%
I
36.00 · 69.2%
Energy & Stability
Energy above hull
0.0625
eV/atom
Formation energy
-0.5548
eV/atom
Corrected total energy
-246.1862
eV
Raw total energy
-246.1862
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2631
Total magnetisation
2.4596
μB
Additional Information
Prototype ID
ABC6D18_2_spg163
Decomposition
K2ZrI6 ZrI4 Ta3I7 Ta
Computed at
2024-12-05 11:25:38
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: agm022354530).
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 agm022354530
data_agm022354530
_cell_length_a 10.60401
_cell_length_b 10.60401
_cell_length_c 19.91076
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1938.91614
_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 0.66667 0.33333 0.25000 1.00000
K2 K 0.33333 0.66667 0.75000 1.00000
Zr1 Zr 0.33333 0.66667 0.25000 1.00000
Zr2 Zr 0.66667 0.33333 0.75000 1.00000
Ta1 Ta 0.13683 0.17485 0.43997 1.00000
Ta2 Ta 0.86317 0.82515 0.56003 1.00000
Ta3 Ta 0.03802 0.86317 0.43997 1.00000
Ta4 Ta 0.13683 0.96198 0.06003 1.00000
Ta5 Ta 0.96198 0.13683 0.56003 1.00000
Ta6 Ta 0.86317 0.03802 0.93997 1.00000
Ta7 Ta 0.82515 0.96198 0.43997 1.00000
Ta8 Ta 0.03802 0.17485 0.06003 1.00000
Ta9 Ta 0.17485 0.03802 0.56003 1.00000
Ta10 Ta 0.96198 0.82515 0.93997 1.00000
Ta11 Ta 0.82515 0.86317 0.06003 1.00000
Ta12 Ta 0.17485 0.13683 0.93997 1.00000
I1 I 0.36550 0.45591 0.33554 1.00000
I2 I 0.63450 0.54409 0.66446 1.00000
I3 I 0.09041 0.63450 0.33554 1.00000
I4 I 0.36550 0.90959 0.16446 1.00000
I5 I 0.90959 0.36550 0.66446 1.00000
I6 I 0.63450 0.09041 0.83554 1.00000
I7 I 0.54409 0.90959 0.33554 1.00000
I8 I 0.09041 0.45591 0.16446 1.00000
I9 I 0.45591 0.09041 0.66446 1.00000
I10 I 0.90959 0.54409 0.83554 1.00000
I11 I 0.54409 0.63450 0.16446 1.00000
I12 I 0.45591 0.36550 0.83554 1.00000
I13 I 0.95122 0.18244 0.34163 1.00000
I14 I 0.04878 0.81756 0.65837 1.00000
I15 I 0.23122 0.04878 0.34163 1.00000
I16 I 0.95122 0.76878 0.15837 1.00000
I17 I 0.76878 0.95122 0.65837 1.00000
I18 I 0.04878 0.23122 0.84163 1.00000
I19 I 0.81756 0.76878 0.34163 1.00000
I20 I 0.23122 0.18244 0.15837 1.00000
I21 I 0.18244 0.23122 0.65837 1.00000
I22 I 0.76878 0.81756 0.84163 1.00000
I23 I 0.81756 0.04878 0.15837 1.00000
I24 I 0.18244 0.95122 0.84163 1.00000
I25 I 0.71998 0.13330 0.49942 1.00000
I26 I 0.28002 0.86670 0.50058 1.00000
I27 I 0.41331 0.28002 0.49942 1.00000
I28 I 0.71998 0.58669 0.00058 1.00000
I29 I 0.58669 0.71998 0.50058 1.00000
I30 I 0.28002 0.41331 0.99942 1.00000
I31 I 0.86670 0.58669 0.49942 1.00000
I32 I 0.41331 0.13330 0.00058 1.00000
I33 I 0.13330 0.41331 0.50058 1.00000
I34 I 0.58669 0.86670 0.99942 1.00000
I35 I 0.86670 0.28002 0.00058 1.00000
I36 I 0.13330 0.71998 0.99942 1.00000
