CaTm(ReN3)2
Alexandria ALEXAlex-ID: agm013329754 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_13_spg15
TmReN3 CaReN3
2024-12-28 07:52:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013329754).
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 agm013329754
data_agm013329754
_cell_length_a 7.44477
_cell_length_b 7.44477
_cell_length_c 6.34823
_cell_angle_alpha 72.46563
_cell_angle_beta 107.53437
_cell_angle_gamma 98.21647
_cell_volume 319.38465
_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 0.09081 0.09081 0.75000 1.00000
Ca2 Ca 0.90919 0.90919 0.25000 1.00000
Tm1 Tm 0.71153 0.71153 0.75000 1.00000
Tm2 Tm 0.28847 0.28847 0.25000 1.00000
Re1 Re 0.20524 0.62259 0.79739 1.00000
Re2 Re 0.62259 0.20524 0.70261 1.00000
Re3 Re 0.79476 0.37741 0.20261 1.00000
Re4 Re 0.37741 0.79476 0.29739 1.00000
N1 N 0.00227 0.76520 0.67558 1.00000
N2 N 0.76520 0.00227 0.82442 1.00000
N3 N 0.99773 0.23480 0.32442 1.00000
N4 N 0.23480 0.99773 0.17558 1.00000
N5 N 0.14120 0.37682 0.85141 1.00000
N6 N 0.37682 0.14120 0.64859 1.00000
N7 N 0.85880 0.62318 0.14859 1.00000
N8 N 0.62318 0.85880 0.35141 1.00000
N9 N 0.36856 0.67573 0.60210 1.00000
N10 N 0.67573 0.36856 0.89790 1.00000
N11 N 0.63144 0.32427 0.39790 1.00000
N12 N 0.32427 0.63144 0.10210 1.00000
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