TmTh(PN3)2
Alexandria ALEXAlex-ID: agm017342035 · 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
Th3PN6 ThN3 Tm2ThPN5 P3N5
2025-02-05 18:05:46
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017342035).
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 agm017342035
data_agm017342035
_cell_length_a 6.97110
_cell_length_b 6.97110
_cell_length_c 5.36355
_cell_angle_alpha 80.84588
_cell_angle_beta 99.15412
_cell_angle_gamma 91.72939
_cell_volume 254.04821
_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
Tm1 Tm 0.59306 0.59306 0.25000 1.00000
Tm2 Tm 0.40694 0.40694 0.75000 1.00000
Th1 Th 0.17653 0.17653 0.25000 1.00000
Th2 Th 0.82347 0.82347 0.75000 1.00000
P1 P 0.87225 0.30231 0.73000 1.00000
P2 P 0.30231 0.87225 0.77000 1.00000
P3 P 0.12775 0.69769 0.27000 1.00000
P4 P 0.69769 0.12775 0.23000 1.00000
N1 N 0.64243 0.90276 0.32122 1.00000
N2 N 0.90276 0.64243 0.17878 1.00000
N3 N 0.35757 0.09724 0.67878 1.00000
N4 N 0.09724 0.35757 0.82122 1.00000
N5 N 0.86722 0.17564 0.48424 1.00000
N6 N 0.17564 0.86722 0.01576 1.00000
N7 N 0.13278 0.82436 0.51576 1.00000
N8 N 0.82436 0.13278 0.98424 1.00000
N9 N 0.51832 0.27555 0.16712 1.00000
N10 N 0.27555 0.51832 0.33288 1.00000
N11 N 0.48168 0.72445 0.83288 1.00000
N12 N 0.72445 0.48168 0.66712 1.00000
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