CrCoNi(P2O7)2
Alexandria ALEXAlex-ID: agm011024079 · 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
ABCD4E14_13_spg1
CoPO4 Cr(PO3)3 Ni2P2O7 CrPO4
2024-04-23 04:49:18.121371
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011024079).
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 agm011024079
data_agm011024079
_cell_length_a 4.91442
_cell_length_b 6.97357
_cell_length_c 8.20158
_cell_angle_alpha 90.23935
_cell_angle_beta 90.94869
_cell_angle_gamma 108.60997
_cell_volume 266.33019
_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 0.80629 0.27556 0.49127 1.00000
Co1 Co 0.22969 0.73540 0.01825 1.00000
Ni1 Ni 0.20057 0.69196 0.63493 1.00000
P1 P 0.63427 0.48997 0.82176 1.00000
P2 P 0.80868 0.92179 0.21701 1.00000
P3 P 0.25995 0.09737 0.71339 1.00000
P4 P 0.41761 0.52536 0.31284 1.00000
O1 O 0.01689 0.17323 0.66227 1.00000
O2 O 0.89254 0.11626 0.31559 1.00000
O3 O 0.84126 0.54785 0.96355 1.00000
O4 O 0.78825 0.49983 0.65421 1.00000
O5 O 0.57546 0.37418 0.33441 1.00000
O6 O 0.44751 0.06567 0.57245 1.00000
O7 O 0.45718 0.25440 0.84522 1.00000
O8 O 0.63566 0.75103 0.34770 1.00000
O9 O 0.61849 0.91259 0.06626 1.00000
O10 O 0.41995 0.61007 0.81067 1.00000
O11 O 0.28574 0.51613 0.14279 1.00000
O12 O 0.18700 0.51067 0.44692 1.00000
O13 O 0.15806 0.89229 0.80287 1.00000
O14 O 0.08278 0.87187 0.17575 1.00000
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