Ac5Tl2CoH
Alexandria ALEXAlex-ID: agm005158380 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_218_spg36
Ac5Tl3 Ac3TlCo Ac2TlH2 AcH2
2023-01-07 22:16:59.779591
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158380).
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 agm005158380
data_agm005158380
_cell_length_a 4.22180
_cell_length_b 9.98661
_cell_length_c 14.69996
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.20282
_cell_volume 605.76809
_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
Ac1 Ac 0.33772 0.67543 0.02150 1.00000
Ac2 Ac 0.68859 0.37719 0.88835 1.00000
Ac3 Ac 0.49911 0.99823 0.76507 1.00000
Ac4 Ac 0.30817 0.61634 0.65941 1.00000
Ac5 Ac 0.96101 0.92202 0.50711 1.00000
Ac6 Ac 0.66228 0.32457 0.52150 1.00000
Ac7 Ac 0.31141 0.62281 0.38835 1.00000
Ac8 Ac 0.50089 0.00177 0.26507 1.00000
Ac9 Ac 0.69183 0.38366 0.15941 1.00000
Ac10 Ac 0.03899 0.07798 0.00711 1.00000
Tl1 Tl 0.87266 0.74532 0.84123 1.00000
Tl2 Tl 0.12723 0.25446 0.70440 1.00000
Tl3 Tl 0.12734 0.25468 0.34123 1.00000
Tl4 Tl 0.87277 0.74554 0.20440 1.00000
Co1 Co 0.80909 0.61819 0.52301 1.00000
Co2 Co 0.19091 0.38181 0.02301 1.00000
H1 H 0.55798 0.11597 0.91389 1.00000
H2 H 0.44202 0.88403 0.41389 1.00000
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