NaCr2P2(HO5)2
Alexandria ALEXAlex-ID: agm006322698 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2E10_28_spg2
NaO4 CrP(H2O3)2 CrHO2 NaCrP2O7
2024-05-04 00:19:24.802803
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006322698).
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 agm006322698
data_agm006322698
_cell_length_a 5.19359
_cell_length_b 5.55932
_cell_length_c 7.29270
_cell_angle_alpha 109.87660
_cell_angle_beta 107.10520
_cell_angle_gamma 95.10214
_cell_volume 185.02957
_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 0.50000 0.50000 0.00000 1.00000
Cr1 Cr 0.50000 0.00000 0.00000 1.00000
Cr2 Cr 0.00000 0.50000 0.50000 1.00000
P1 P 0.10972 0.92612 0.25722 1.00000
P2 P 0.89028 0.07388 0.74278 1.00000
H1 H 0.49209 0.32547 0.31737 1.00000
H2 H 0.50791 0.67453 0.68263 1.00000
O1 O 0.36109 0.67296 0.74541 1.00000
O2 O 0.20132 0.22688 0.37540 1.00000
O3 O 0.87294 0.24017 0.61323 1.00000
O4 O 0.30496 0.84029 0.12847 1.00000
O5 O 0.81218 0.85501 0.09610 1.00000
O6 O 0.18782 0.14499 0.90390 1.00000
O7 O 0.69504 0.15971 0.87153 1.00000
O8 O 0.12706 0.75983 0.38677 1.00000
O9 O 0.79868 0.77312 0.62460 1.00000
O10 O 0.63891 0.32704 0.25459 1.00000
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