Ca15Tl4
Alexandria ALEXAlex-ID: agm073026257 · 空间群: I-43d (#220)
基础信息
组成
能量与稳定性
电子结构
其他信息
A4B15_2_spg220
Ca8Tl3 Ca
2024-10-20 11:31:27
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073026257).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm073026257
data_agm073026257
_cell_length_a 11.99335
_cell_length_b 11.99335
_cell_length_c 11.99335
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 1328.00379
_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
Ca1 Ca 0.89002 0.92518 0.72572 1.00000
Ca2 Ca 0.25000 0.12500 0.87500 1.00000
Ca3 Ca 0.57482 0.46484 0.80054 1.00000
Ca4 Ca 0.46484 0.80054 0.57482 1.00000
Ca5 Ca 0.16430 0.77428 0.69946 1.00000
Ca6 Ca 0.53516 0.83570 0.10998 1.00000
Ca7 Ca 0.60998 0.33570 0.03516 1.00000
Ca8 Ca 0.30054 0.96484 0.07482 1.00000
Ca9 Ca 0.83570 0.10998 0.53516 1.00000
Ca10 Ca 0.33570 0.03516 0.60998 1.00000
Ca11 Ca 0.72572 0.89002 0.92518 1.00000
Ca12 Ca 0.39002 0.22572 0.42518 1.00000
Ca13 Ca 0.12500 0.87500 0.25000 1.00000
Ca14 Ca 0.92518 0.72572 0.89002 1.00000
Ca15 Ca 0.37500 0.62500 0.75000 1.00000
Ca16 Ca 0.19946 0.27428 0.66430 1.00000
Ca17 Ca 0.27428 0.66430 0.19946 1.00000
Ca18 Ca 0.66430 0.19946 0.27428 1.00000
Ca19 Ca 0.42518 0.39002 0.22572 1.00000
Ca20 Ca 0.87500 0.25000 0.12500 1.00000
Ca21 Ca 0.77428 0.69946 0.16430 1.00000
Ca22 Ca 0.69946 0.16430 0.77428 1.00000
Ca23 Ca 0.07482 0.30054 0.96484 1.00000
Ca24 Ca 0.03516 0.60998 0.33570 1.00000
Ca25 Ca 0.22572 0.42518 0.39002 1.00000
Ca26 Ca 0.80054 0.57482 0.46484 1.00000
Ca27 Ca 0.10998 0.53516 0.83570 1.00000
Ca28 Ca 0.75000 0.37500 0.62500 1.00000
Ca29 Ca 0.96484 0.07482 0.30054 1.00000
Ca30 Ca 0.62500 0.75000 0.37500 1.00000
Tl1 Tl 0.59559 0.59559 0.59559 1.00000
Tl2 Tl 0.90441 0.50000 0.00000 1.00000
Tl3 Tl 0.09559 0.09559 0.09559 1.00000
Tl4 Tl 0.00000 0.40441 0.50000 1.00000
Tl5 Tl 0.00000 0.90441 0.50000 1.00000
Tl6 Tl 0.40441 0.50000 0.00000 1.00000
Tl7 Tl 0.50000 0.00000 0.40441 1.00000
Tl8 Tl 0.50000 0.00000 0.90441 1.00000
