Hf2V3P4
Alexandria ALEXAlex-ID: agm005684664 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_763_spg14
V12P7 V4P3 HfP
2023-06-27 23:19:02.242461
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005684664).
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 agm005684664
data_agm005684664
_cell_length_a 6.62166
_cell_length_b 6.38963
_cell_length_c 6.48211
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 111.20047
_cell_volume 255.69621
_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
Hf1 Hf 0.55006 0.19330 0.32426 1.00000
Hf2 Hf 0.94994 0.80670 0.82426 1.00000
Hf3 Hf 0.44994 0.80670 0.67574 1.00000
Hf4 Hf 0.05006 0.19330 0.17574 1.00000
V1 V 0.00000 0.50000 0.50000 1.00000
V2 V 0.50000 0.50000 0.00000 1.00000
V3 V 0.75364 0.25268 0.85576 1.00000
V4 V 0.74636 0.74732 0.35576 1.00000
V5 V 0.24636 0.74732 0.14424 1.00000
V6 V 0.25364 0.25268 0.64424 1.00000
P1 P 0.84283 0.09106 0.54922 1.00000
P2 P 0.65717 0.90894 0.04922 1.00000
P3 P 0.15717 0.90894 0.45078 1.00000
P4 P 0.34283 0.09106 0.95078 1.00000
P5 P 0.86702 0.51319 0.14282 1.00000
P6 P 0.63298 0.48681 0.64282 1.00000
P7 P 0.13298 0.48681 0.85718 1.00000
P8 P 0.36702 0.51319 0.35718 1.00000
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