Zr2PaC3
Alexandria ALEXAlex-ID: agm005652436 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_35_spg14
PaC ZrC
2023-08-07 09:05:19.267185
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652436).
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 agm005652436
data_agm005652436
_cell_length_a 4.86962
_cell_length_b 6.88936
_cell_length_c 10.34918
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 89.99955
_cell_volume 347.19956
_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
Zr1 Zr 0.25005 0.87318 0.74958 1.00000
Zr2 Zr 0.25005 0.37318 0.75042 1.00000
Zr3 Zr 0.24999 0.88125 0.41619 1.00000
Zr4 Zr 0.24999 0.38125 0.08381 1.00000
Zr5 Zr 0.75001 0.61875 0.91619 1.00000
Zr6 Zr 0.75001 0.11875 0.58381 1.00000
Zr7 Zr 0.74995 0.62682 0.24958 1.00000
Zr8 Zr 0.74995 0.12682 0.25042 1.00000
Pa1 Pa 0.24997 0.87221 0.08289 1.00000
Pa2 Pa 0.24997 0.37221 0.41711 1.00000
Pa3 Pa 0.75003 0.62779 0.58289 1.00000
Pa4 Pa 0.75003 0.12779 0.91711 1.00000
C1 C 0.25005 0.62923 0.58675 1.00000
C2 C 0.25005 0.12923 0.91325 1.00000
C3 C 0.25003 0.62435 0.91688 1.00000
C4 C 0.25003 0.12435 0.58312 1.00000
C5 C 0.24994 0.62411 0.24817 1.00000
C6 C 0.24994 0.12411 0.25183 1.00000
C7 C 0.75006 0.87589 0.74817 1.00000
C8 C 0.75006 0.37589 0.75183 1.00000
C9 C 0.74997 0.87565 0.41688 1.00000
C10 C 0.74997 0.37565 0.08312 1.00000
C11 C 0.74995 0.87077 0.08675 1.00000
C12 C 0.74995 0.37077 0.41325 1.00000
