CaPm2(NdSe2)3
Alexandria ALEXAlex-ID: agm034533337 · 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
AB2C3D6_251_spg12
Pm3NdSe4 PmNd4Se5 CaSe
2025-03-10 16:31:40
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034533337).
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 agm034533337
data_agm034533337
_cell_length_a 9.43534
_cell_length_b 9.43534
_cell_length_c 8.44694
_cell_angle_alpha 76.78525
_cell_angle_beta 103.21475
_cell_angle_gamma 154.25013
_cell_volume 317.58986
_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 0.50000 0.50000 0.50000 1.00000
Pm1 Pm 0.82997 0.17003 0.16141 1.00000
Pm2 Pm 0.17003 0.82997 0.83859 1.00000
Nd1 Nd 0.50000 0.50000 0.00000 1.00000
Nd2 Nd 0.83120 0.16880 0.66990 1.00000
Nd3 Nd 0.16880 0.83120 0.33010 1.00000
Se1 Se 0.33659 0.66341 0.41740 1.00000
Se2 Se 0.66551 0.33449 0.08082 1.00000
Se3 Se 0.66341 0.33659 0.58260 1.00000
Se4 Se 0.00106 0.99894 0.74476 1.00000
Se5 Se 0.99894 0.00106 0.25524 1.00000
Se6 Se 0.33449 0.66551 0.91918 1.00000
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