Ca8TlN5
Alexandria ALEXAlex-ID: agm006116322 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C8_3_spg8
Ca2TlN Ca3N2
2023-08-11 05:32:51.535405
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006116322).
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 agm006116322
data_agm006116322
_cell_length_a 3.64387
_cell_length_b 9.02320
_cell_length_c 9.38082
_cell_angle_alpha 104.83010
_cell_angle_beta 101.19912
_cell_angle_gamma 90.00000
_cell_volume 292.08183
_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 0.23206 0.14400 0.46412 1.00000
Ca2 Ca 0.76794 0.85601 0.53588 1.00000
Ca3 Ca 0.17750 0.47531 0.35500 1.00000
Ca4 Ca 0.82250 0.52469 0.64500 1.00000
Ca5 Ca 0.08617 0.83501 0.17234 1.00000
Ca6 Ca 0.91384 0.16499 0.82767 1.00000
Ca7 Ca 0.41979 0.87279 0.83958 1.00000
Ca8 Ca 0.58021 0.12720 0.16041 1.00000
Tl1 Tl 0.50000 0.50001 0.00000 1.00000
N1 N 0.29778 0.66910 0.59555 1.00000
N2 N 0.70222 0.33090 0.40445 1.00000
N3 N 0.34186 0.05186 0.68372 1.00000
N4 N 0.65814 0.94814 0.31628 1.00000
N5 N 1.00000 0.99999 1.00000 1.00000
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