MnAl2Cd3(AuS4)2
Alexandria ALEXAlex-ID: agm010744633 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D3E8_17_spg1
Al2CdS4 MnS2 CdS Au
2024-04-06 15:35:03
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010744633).
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 agm010744633
data_agm010744633
_cell_length_a 6.57777
_cell_length_b 6.85066
_cell_length_c 8.39898
_cell_angle_alpha 89.50208
_cell_angle_beta 89.38835
_cell_angle_gamma 89.92258
_cell_volume 378.43946
_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
Mn1 Mn 0.03243 0.81124 0.23554 1.00000
Al1 Al 0.53158 0.66261 0.50052 1.00000
Al2 Al 0.00192 0.29720 0.99476 1.00000
Cd1 Cd 0.99840 0.82986 0.74346 1.00000
Cd2 Cd 0.49536 0.16536 0.22966 1.00000
Cd3 Cd 0.50132 0.15157 0.75610 1.00000
Au1 Au 0.94458 0.45197 0.48475 1.00000
Au2 Au 0.41933 0.68310 0.09969 1.00000
S1 S 0.18294 0.70754 0.48662 1.00000
S2 S 0.65861 0.32538 0.98989 1.00000
S3 S 0.60611 0.33724 0.49181 1.00000
S4 S 0.09661 0.62394 0.99470 1.00000
S5 S 0.65746 0.81791 0.27550 1.00000
S6 S 0.61407 0.79627 0.73418 1.00000
S7 S 0.10776 0.15640 0.22382 1.00000
S8 S 0.11392 0.18241 0.75900 1.00000
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