CrNiP2O9
Alexandria ALEXAlex-ID: agm006227464 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D9_5_spg62
Ni2P2O7 CrPO4 NiO8 Cr(PO3)3
2024-10-21 17:37:55
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006227464).
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 agm006227464
data_agm006227464
_cell_length_a 6.31494
_cell_length_b 7.80287
_cell_length_c 13.70573
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 675.34489
_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 0.75000 0.85169 0.88353 1.00000
Cr2 Cr 0.25000 0.14831 0.11647 1.00000
Cr3 Cr 0.25000 0.35169 0.61647 1.00000
Cr4 Cr 0.75000 0.64831 0.38353 1.00000
Ni1 Ni 0.50000 0.50000 0.00000 1.00000
Ni2 Ni 0.50000 0.00000 0.50000 1.00000
Ni3 Ni 0.00000 0.00000 0.50000 1.00000
Ni4 Ni 0.00000 0.50000 0.00000 1.00000
P1 P 0.25000 0.84472 0.93835 1.00000
P2 P 0.75000 0.15528 0.06165 1.00000
P3 P 0.75000 0.34472 0.56165 1.00000
P4 P 0.25000 0.65528 0.43835 1.00000
P5 P 0.75000 0.88972 0.69147 1.00000
P6 P 0.25000 0.11028 0.30853 1.00000
P7 P 0.25000 0.38972 0.80853 1.00000
P8 P 0.75000 0.61028 0.19147 1.00000
O1 O 0.04847 0.10083 0.37035 1.00000
O2 O 0.54847 0.89917 0.62965 1.00000
O3 O 0.95153 0.60083 0.12965 1.00000
O4 O 0.45153 0.39917 0.87035 1.00000
O5 O 0.95153 0.89917 0.62965 1.00000
O6 O 0.45153 0.10083 0.37035 1.00000
O7 O 0.04847 0.39917 0.87035 1.00000
O8 O 0.54847 0.60083 0.12965 1.00000
O9 O 0.25000 0.83964 0.48151 1.00000
O10 O 0.75000 0.16036 0.51849 1.00000
O11 O 0.75000 0.33964 0.01849 1.00000
O12 O 0.25000 0.66036 0.98151 1.00000
O13 O 0.75000 0.66240 0.94644 1.00000
O14 O 0.25000 0.33760 0.05356 1.00000
O15 O 0.25000 0.16240 0.55356 1.00000
O16 O 0.75000 0.83760 0.44644 1.00000
O17 O 0.75000 0.72441 0.75704 1.00000
O18 O 0.25000 0.27559 0.24296 1.00000
O19 O 0.25000 0.22441 0.74296 1.00000
O20 O 0.75000 0.77559 0.25704 1.00000
O21 O 0.44636 0.63479 0.37338 1.00000
O22 O 0.94636 0.36521 0.62662 1.00000
O23 O 0.55364 0.13479 0.12662 1.00000
O24 O 0.05364 0.86521 0.87338 1.00000
O25 O 0.55364 0.36521 0.62662 1.00000
O26 O 0.05364 0.63479 0.37338 1.00000
O27 O 0.44636 0.86521 0.87338 1.00000
O28 O 0.94636 0.13479 0.12662 1.00000
O29 O 0.75000 0.47344 0.27589 1.00000
O30 O 0.25000 0.52656 0.72411 1.00000
O31 O 0.25000 0.97344 0.22411 1.00000
O32 O 0.75000 0.02656 0.77589 1.00000
O33 O 0.75000 0.47921 0.47957 1.00000
O34 O 0.25000 0.52079 0.52043 1.00000
O35 O 0.25000 0.97921 0.02043 1.00000
O36 O 0.75000 0.02079 0.97957 1.00000
