Nd3GaCoSe7
Alexandria ALEXAlex-ID: agm005255752 · 空间群: P6_3 (#173)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D7_1_spg173
Nd2Se3 Ga2Se3 Co9Se8 CoSe2
2023-05-09 12:55:23.525824
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005255752).
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 agm005255752
data_agm005255752
_cell_length_a 10.20639
_cell_length_b 10.20639
_cell_length_c 6.59192
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 594.68431
_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
Nd1 Nd 0.79081 0.16492 0.82792 1.00000
Nd2 Nd 0.37411 0.20919 0.82792 1.00000
Nd3 Nd 0.83508 0.62589 0.82792 1.00000
Nd4 Nd 0.20919 0.83508 0.32792 1.00000
Nd5 Nd 0.62589 0.79081 0.32792 1.00000
Nd6 Nd 0.16492 0.37411 0.32792 1.00000
Ga1 Ga 0.33333 0.66667 0.90939 1.00000
Ga2 Ga 0.66667 0.33333 0.40939 1.00000
Co1 Co 0.00000 0.00000 0.48589 1.00000
Co2 Co 0.00000 0.00000 0.98589 1.00000
Se1 Se 0.91800 0.44227 0.55266 1.00000
Se2 Se 0.52427 0.08200 0.55266 1.00000
Se3 Se 0.55773 0.47573 0.55266 1.00000
Se4 Se 0.08200 0.55773 0.05266 1.00000
Se5 Se 0.47573 0.91800 0.05266 1.00000
Se6 Se 0.44227 0.52427 0.05266 1.00000
Se7 Se 0.33333 0.66667 0.54387 1.00000
Se8 Se 0.66667 0.33333 0.04387 1.00000
Se9 Se 0.77906 0.87787 0.73214 1.00000
Se10 Se 0.09882 0.22094 0.73214 1.00000
Se11 Se 0.12213 0.90118 0.73214 1.00000
Se12 Se 0.22094 0.12213 0.23214 1.00000
Se13 Se 0.90118 0.77906 0.23214 1.00000
Se14 Se 0.87787 0.09882 0.23214 1.00000
