Pa(TiV2)2
Alexandria ALEXAlex-ID: agm044403307 · 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
AB2C4_8_spg166
Pa Ti V
2024-10-15 15:14:28.447380
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044403307).
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 agm044403307
data_agm044403307
_cell_length_a 2.87300
_cell_length_b 2.88235
_cell_length_c 15.57682
_cell_angle_alpha 108.03161
_cell_angle_beta 89.67076
_cell_angle_gamma 112.64894
_cell_volume 112.24719
_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
Pa1 Pa 0.50000 0.50000 0.50000 1.00000
Ti1 Ti 0.77272 0.96845 0.79395 1.00000
Ti2 Ti 0.22728 0.03155 0.20605 1.00000
V1 V 0.73891 0.31247 0.06101 1.00000
V2 V 0.26109 0.68753 0.93899 1.00000
V3 V 0.10445 0.30337 0.65482 1.00000
V4 V 0.89555 0.69663 0.34518 1.00000
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