HfCrAs
Alexandria ALEXAlex-ID: agm002057779 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_2864_spg69
Cr HfAs
2021-11-03 09:12:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002057779).
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 agm002057779
data_agm002057779
_cell_length_a 13.34915
_cell_length_b 5.36300
_cell_length_c 5.36389
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 384.00877
_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
Cr1 Cr 0.00000 0.24986 0.71254 1.00000
Cr2 Cr 0.00000 0.75014 0.71254 1.00000
Cr3 Cr 0.00000 0.74986 0.21254 1.00000
Cr4 Cr 0.00000 0.25014 0.21254 1.00000
Cr5 Cr 0.50000 0.24986 0.21254 1.00000
Cr6 Cr 0.50000 0.75014 0.21254 1.00000
Cr7 Cr 0.50000 0.74986 0.71254 1.00000
Cr8 Cr 0.50000 0.25014 0.71254 1.00000
As1 As 0.87410 0.00000 0.46237 1.00000
As2 As 0.12590 0.00000 0.46237 1.00000
As3 As 0.87410 0.50000 0.96237 1.00000
As4 As 0.12590 0.50000 0.96237 1.00000
As5 As 0.37410 0.00000 0.96237 1.00000
As6 As 0.62590 0.00000 0.96237 1.00000
As7 As 0.37410 0.50000 0.46237 1.00000
As8 As 0.62590 0.50000 0.46237 1.00000
Hf1 Hf 0.66503 0.00000 0.46240 1.00000
Hf2 Hf 0.33497 0.00000 0.46240 1.00000
Hf3 Hf 0.66503 0.50000 0.96240 1.00000
Hf4 Hf 0.33497 0.50000 0.96240 1.00000
Hf5 Hf 0.16503 0.00000 0.96240 1.00000
Hf6 Hf 0.83497 0.00000 0.96240 1.00000
Hf7 Hf 0.16503 0.50000 0.46240 1.00000
Hf8 Hf 0.83497 0.50000 0.46240 1.00000
