Ca6TlHg2
Alexandria ALEXAlex-ID: agm005704832 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_798_spg71
Ca3Hg2 Ca2Hg Ca8Tl3
2023-07-06 13:30:59.790647
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005704832).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005704832
data_agm005704832
_cell_length_a 9.17909
_cell_length_b 9.17909
_cell_length_c 9.17909
_cell_angle_alpha 104.90213
_cell_angle_beta 110.17400
_cell_angle_gamma 113.45065
_cell_volume 592.01775
_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 0.53887 0.71853 0.82034 1.00000
Ca2 Ca 0.46113 0.28147 0.17966 1.00000
Ca3 Ca 0.10181 0.28147 0.82034 1.00000
Ca4 Ca 0.89819 0.71853 0.17966 1.00000
Ca5 Ca 0.80734 0.75382 0.56117 1.00000
Ca6 Ca 0.19266 0.24618 0.43883 1.00000
Ca7 Ca 0.19266 0.75382 0.94648 1.00000
Ca8 Ca 0.80734 0.24618 0.05352 1.00000
Ca9 Ca 0.70829 0.37147 0.66319 1.00000
Ca10 Ca 0.29171 0.62853 0.33681 1.00000
Ca11 Ca 0.29171 0.95490 0.66319 1.00000
Ca12 Ca 0.70829 0.04510 0.33681 1.00000
Tl1 Tl 0.00000 0.50000 0.50000 1.00000
Tl2 Tl 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.50000 0.36259 0.86259 1.00000
Hg2 Hg 0.50000 0.63741 0.13741 1.00000
Hg3 Hg 0.66218 0.00000 0.66218 1.00000
Hg4 Hg 0.33782 1.00000 0.33782 1.00000
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