BaFe2As2H3O10
Alexandria ALEXAlex-ID: agm006338331 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D3E10_7_spg8
BaFe3(AsO4)3 BaAsHO4 FeHO2 H2O
2025-02-02 04:46:27
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006338331).
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 agm006338331
data_agm006338331
_cell_length_a 5.69062
_cell_length_b 5.73854
_cell_length_c 7.78326
_cell_angle_alpha 69.39441
_cell_angle_beta 68.38568
_cell_angle_gamma 70.70745
_cell_volume 215.21362
_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
Ba1 Ba 0.00306 0.99914 0.00038 1.00000
Fe1 Fe 0.00111 0.49251 0.49705 1.00000
Fe2 Fe 0.48841 0.00394 0.49553 1.00000
As1 As 0.41712 0.42253 0.77914 1.00000
As2 As 0.58335 0.57523 0.21826 1.00000
H1 H 0.80427 0.77815 0.73914 1.00000
H2 H 0.18623 0.22493 0.27201 1.00000
H3 H 0.96774 0.94945 0.53282 1.00000
O1 O 0.32009 0.75001 0.72793 1.00000
O2 O 0.75622 0.32107 0.71685 1.00000
O3 O 0.68109 0.24852 0.26858 1.00000
O4 O 0.24371 0.67379 0.28369 1.00000
O5 O 0.29670 0.31049 0.65367 1.00000
O6 O 0.70123 0.68972 0.34431 1.00000
O7 O 0.29892 0.28511 0.01459 1.00000
O8 O 0.69957 0.71783 0.98267 1.00000
O9 O 0.85683 0.81664 0.59502 1.00000
O10 O 0.13437 0.18093 0.41436 1.00000
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