K2CaTl6Zn
Alexandria ALEXAlex-ID: agm071529945 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_2690_spg212
Ca3Tl5 KTl2 CaTl3 Ca2Zn17
2024-09-10 03:37:54.279882
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071529945).
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
@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…
# CIF generated by HEAS from Alexandria entry agm071529945
data_agm071529945
_cell_length_a 10.83588
_cell_length_b 10.83588
_cell_length_c 10.83588
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1272.30816
_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 0.85853 0.85853 0.85853 1.00000
K2 K 0.64147 0.14147 0.35853 1.00000
K3 K 0.14147 0.35853 0.64147 1.00000
K4 K 0.35853 0.64147 0.14147 1.00000
K5 K 0.10853 0.60853 0.89147 1.00000
K6 K 0.39147 0.39147 0.39147 1.00000
K7 K 0.60853 0.89147 0.10853 1.00000
K8 K 0.89147 0.10853 0.60853 1.00000
Ca1 Ca 0.62500 0.62500 0.62500 1.00000
Ca2 Ca 0.87500 0.37500 0.12500 1.00000
Ca3 Ca 0.37500 0.12500 0.87500 1.00000
Ca4 Ca 0.12500 0.87500 0.37500 1.00000
Tl1 Tl 0.46876 0.82268 0.38930 1.00000
Tl2 Tl 0.03124 0.17732 0.88930 1.00000
Tl3 Tl 0.53124 0.32268 0.11070 1.00000
Tl4 Tl 0.96876 0.67732 0.61070 1.00000
Tl5 Tl 0.38930 0.46876 0.82268 1.00000
Tl6 Tl 0.88930 0.03124 0.17732 1.00000
Tl7 Tl 0.11070 0.53124 0.32268 1.00000
Tl8 Tl 0.61070 0.96876 0.67732 1.00000
Tl9 Tl 0.82268 0.38930 0.46876 1.00000
Tl10 Tl 0.17732 0.88930 0.03124 1.00000
Tl11 Tl 0.32268 0.11070 0.53124 1.00000
Tl12 Tl 0.67732 0.61070 0.96876 1.00000
Tl13 Tl 0.07268 0.21876 0.36070 1.00000
Tl14 Tl 0.42732 0.78124 0.86070 1.00000
Tl15 Tl 0.57268 0.28124 0.63930 1.00000
Tl16 Tl 0.92732 0.71876 0.13930 1.00000
Tl17 Tl 0.71876 0.13930 0.92732 1.00000
Tl18 Tl 0.28124 0.63930 0.57268 1.00000
Tl19 Tl 0.78124 0.86070 0.42732 1.00000
Tl20 Tl 0.21876 0.36070 0.07268 1.00000
Tl21 Tl 0.63930 0.57268 0.28124 1.00000
Tl22 Tl 0.13930 0.92732 0.71876 1.00000
Tl23 Tl 0.36070 0.07268 0.21876 1.00000
Tl24 Tl 0.86070 0.42732 0.78124 1.00000
Zn1 Zn 0.12500 0.12500 0.12500 1.00000
Zn2 Zn 0.37500 0.87500 0.62500 1.00000
Zn3 Zn 0.87500 0.62500 0.37500 1.00000
Zn4 Zn 0.62500 0.37500 0.87500 1.00000
