HoAs(SeI)2
Alexandria ALEXAlex-ID: agm010337016 · 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
ABC2D2_62_spg14
HoSeI As2Se3 HoI3
2025-03-08 22:27:37.367693
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010337016).
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 agm010337016
data_agm010337016
_cell_length_a 8.04766
_cell_length_b 13.73074
_cell_length_c 18.38153
_cell_angle_alpha 89.99913
_cell_angle_beta 77.16163
_cell_angle_gamma 90.06519
_cell_volume 1980.38578
_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
Ho1 Ho 0.88860 0.65706 0.71199 1.00000
Ho2 Ho 0.11056 0.15749 0.78892 1.00000
Ho3 Ho 0.11140 0.34294 0.28801 1.00000
Ho4 Ho 0.88944 0.84251 0.21108 1.00000
Ho5 Ho 0.39596 0.65732 0.71175 1.00000
Ho6 Ho 0.60324 0.15769 0.78907 1.00000
Ho7 Ho 0.60404 0.34268 0.28825 1.00000
Ho8 Ho 0.39676 0.84231 0.21093 1.00000
As1 As 0.71994 0.51382 0.55802 1.00000
As2 As 0.27887 0.01382 0.94267 1.00000
As3 As 0.28006 0.48618 0.44198 1.00000
As4 As 0.72113 0.98618 0.05733 1.00000
As5 As 0.26921 0.26576 0.96177 1.00000
As6 As 0.73036 0.76588 0.53930 1.00000
As7 As 0.73079 0.73424 0.03823 1.00000
As8 As 0.26964 0.23412 0.46070 1.00000
Se1 Se 0.33615 0.30200 0.83022 1.00000
Se2 Se 0.66342 0.80172 0.67090 1.00000
Se3 Se 0.66385 0.69800 0.16978 1.00000
Se4 Se 0.33658 0.19828 0.32910 1.00000
Se5 Se 0.05065 0.13914 0.95795 1.00000
Se6 Se 0.94842 0.63928 0.54296 1.00000
Se7 Se 0.94935 0.86086 0.04205 1.00000
Se8 Se 0.05158 0.36072 0.45704 1.00000
Se9 Se 0.49151 0.13950 0.95803 1.00000
Se10 Se 0.50781 0.63954 0.54275 1.00000
Se11 Se 0.50849 0.86050 0.04197 1.00000
Se12 Se 0.49219 0.36046 0.45725 1.00000
Se13 Se 0.65160 0.50579 0.69251 1.00000
Se14 Se 0.34695 0.00611 0.80816 1.00000
Se15 Se 0.34840 0.49421 0.30749 1.00000
Se16 Se 0.65305 0.99389 0.19184 1.00000
I1 I 0.07724 0.66632 0.84061 1.00000
I2 I 0.92233 0.16729 0.66028 1.00000
I3 I 0.92276 0.33368 0.15939 1.00000
I4 I 0.07767 0.83271 0.33972 1.00000
I5 I 0.83243 0.99664 0.83575 1.00000
I6 I 0.16609 0.49645 0.66477 1.00000
I7 I 0.16757 0.00336 0.16425 1.00000
I8 I 0.83391 0.50355 0.33523 1.00000
I9 I 0.57453 0.67349 0.84570 1.00000
I10 I 0.42490 0.17428 0.65521 1.00000
I11 I 0.42547 0.32651 0.15430 1.00000
I12 I 0.57510 0.82572 0.34479 1.00000
I13 I 0.17522 0.80543 0.64696 1.00000
I14 I 0.82431 0.30559 0.85419 1.00000
I15 I 0.82478 0.19457 0.35304 1.00000
I16 I 0.17569 0.69441 0.14581 1.00000
