NaFeH2CO5
Alexandria ALEXAlex-ID: agm007377516 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2E5_14_spg74
FeHO2 NaHCO3
2024-04-22 00:43:45.703326
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007377516).
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
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# CIF generated by HEAS from Alexandria entry agm007377516
data_agm007377516
_cell_length_a 6.93775
_cell_length_b 6.93775
_cell_length_c 6.93775
_cell_angle_alpha 131.11420
_cell_angle_beta 121.40160
_cell_angle_gamma 79.71204
_cell_volume 207.63356
_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
Na1 Na 0.00000 0.00000 0.00000 1.00000
Na2 Na 0.50000 0.00000 0.50000 1.00000
Fe1 Fe 0.50000 0.00000 0.00000 1.00000
Fe2 Fe 0.50000 0.50000 0.50000 1.00000
H1 H 0.83740 0.28103 0.55637 1.00000
H2 H 0.77534 0.71897 0.05637 1.00000
H3 H 0.16260 0.71897 0.44363 1.00000
H4 H 0.22466 0.28103 0.94363 1.00000
C1 C 0.76136 0.51136 0.25000 1.00000
C2 C 0.23864 0.48864 0.75000 1.00000
O1 O 0.88225 0.63225 0.25000 1.00000
O2 O 0.11775 0.36775 0.75000 1.00000
O3 O 0.70053 0.25279 0.05226 1.00000
O4 O 0.29947 0.74721 0.94774 1.00000
O5 O 0.29947 0.35173 0.55226 1.00000
O6 O 0.70053 0.64827 0.44774 1.00000
O7 O 0.66119 0.22287 0.43832 1.00000
O8 O 0.71545 0.77713 0.93832 1.00000
O9 O 0.33881 0.77713 0.56168 1.00000
O10 O 0.28455 0.22287 0.06168 1.00000
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