Ta24P8H
Alexandria ALEXAlex-ID: agm006571017 · 空间群: P2 (#3)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB8C24_2_spg3
Ta2P Ta3P TaH
2025-01-21 00:14:36
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006571017).
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 agm006571017
data_agm006571017
_cell_length_a 10.23200
_cell_length_b 5.06465
_cell_length_c 10.20695
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00512
_cell_angle_gamma 90.00000
_cell_volume 528.93919
_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
Ta1 Ta 0.59126 0.24471 0.59340 1.00000
Ta2 Ta 0.40874 0.24471 0.40660 1.00000
Ta3 Ta 0.59331 0.74457 0.40868 1.00000
Ta4 Ta 0.40669 0.74457 0.59132 1.00000
Ta5 Ta 0.90663 0.74402 0.90276 1.00000
Ta6 Ta 0.09337 0.74402 0.09724 1.00000
Ta7 Ta 0.90430 0.26119 0.09483 1.00000
Ta8 Ta 0.09570 0.26119 0.90517 1.00000
Ta9 Ta 0.64629 0.00150 0.99772 1.00000
Ta10 Ta 0.35371 0.00150 0.00228 1.00000
Ta11 Ta 0.99773 0.50138 0.35452 1.00000
Ta12 Ta 0.00227 0.50138 0.64548 1.00000
Ta13 Ta 0.85380 0.99574 0.50213 1.00000
Ta14 Ta 0.14620 0.99574 0.49787 1.00000
Ta15 Ta 0.50211 0.49601 0.14610 1.00000
Ta16 Ta 0.49789 0.49601 0.85390 1.00000
Ta17 Ta 0.69784 0.74659 0.70236 1.00000
Ta18 Ta 0.30216 0.74659 0.29764 1.00000
Ta19 Ta 0.70218 0.24786 0.30190 1.00000
Ta20 Ta 0.29782 0.24786 0.69810 1.00000
Ta21 Ta 0.79947 0.24852 0.79579 1.00000
Ta22 Ta 0.20053 0.24852 0.20421 1.00000
Ta23 Ta 0.79505 0.75241 0.19994 1.00000
Ta24 Ta 0.20495 0.75241 0.80006 1.00000
P1 P 0.70688 0.50216 0.99533 1.00000
P2 P 0.29312 0.50216 0.00467 1.00000
P3 P 0.99537 0.00198 0.29305 1.00000
P4 P 0.00463 0.00198 0.70695 1.00000
P5 P 0.79254 0.49502 0.50477 1.00000
P6 P 0.20746 0.49502 0.49523 1.00000
P7 P 0.50473 0.99533 0.20702 1.00000
P8 P 0.49527 0.99533 0.79298 1.00000
H1 H 0.00000 0.00238 0.00000 1.00000
