Er2Np5Ti2
Alexandria ALEXAlex-ID: agm010018098 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_312_spg12
Er Np Ti
2024-04-20 07:08:12.722759
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010018098).
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 agm010018098
data_agm010018098
_cell_length_a 3.12926
_cell_length_b 6.09491
_cell_length_c 10.34423
_cell_angle_alpha 108.40074
_cell_angle_beta 82.04669
_cell_angle_gamma 103.88513
_cell_volume 181.31315
_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
Er1 Er 0.23679 0.98492 0.65051 1.00000
Er2 Er 0.76321 0.01508 0.34949 1.00000
Np1 Np 0.40743 0.30290 0.18354 1.00000
Np2 Np 0.59257 0.69710 0.81646 1.00000
Np3 Np 0.29131 0.45057 0.59834 1.00000
Np4 Np 0.70869 0.54943 0.40166 1.00000
Np5 Np 0.00000 0.00000 0.00000 1.00000
Ti1 Ti 0.74741 0.36509 0.88693 1.00000
Ti2 Ti 0.25259 0.63491 0.11307 1.00000
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