CaMnNb(P2O7)2
Alexandria ALEXAlex-ID: agm011024763 · 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_10_spg1
CaMn(PO3)4 Nb2(PO4)3 CaMnP2O7 Ca2P2O7 MnP4
2024-05-04 22:39:15.137602
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011024763).
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 agm011024763
data_agm011024763
_cell_length_a 5.07015
_cell_length_b 7.27191
_cell_length_c 8.57388
_cell_angle_alpha 91.41539
_cell_angle_beta 89.44098
_cell_angle_gamma 107.71353
_cell_volume 301.03632
_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
Ca1 Ca 0.78851 0.27105 0.09222 1.00000
Mn1 Mn 0.22711 0.74378 0.98222 1.00000
Nb1 Nb 0.80559 0.27390 0.50418 1.00000
P1 P 0.61785 0.49486 0.80389 1.00000
P2 P 0.77071 0.88557 0.22562 1.00000
P3 P 0.24304 0.10284 0.71875 1.00000
P4 P 0.39243 0.49786 0.30605 1.00000
O1 O 0.99560 0.17469 0.67409 1.00000
O2 O 0.84152 0.07245 0.33063 1.00000
O3 O 0.83891 0.51950 0.93000 1.00000
O4 O 0.73926 0.48857 0.63764 1.00000
O5 O 0.60994 0.38504 0.31631 1.00000
O6 O 0.42278 0.10009 0.57221 1.00000
O7 O 0.43226 0.26750 0.83877 1.00000
O8 O 0.55549 0.72276 0.32963 1.00000
O9 O 0.61312 0.93125 0.08575 1.00000
O10 O 0.43798 0.62264 0.81593 1.00000
O11 O 0.25019 0.45999 0.14733 1.00000
O12 O 0.19162 0.45259 0.44409 1.00000
O13 O 0.15181 0.92345 0.81073 1.00000
O14 O 0.01866 0.82271 0.18407 1.00000
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