MnPH4N(OF)3
Alexandria ALEXAlex-ID: agm005228221 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3E3F4_1_spg14
MnP2H2O7 PH5NO3F PH3O4 Mn(NF)2 PN2F5 MnF2
2024-10-19 03:23:04
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005228221).
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 agm005228221
data_agm005228221
_cell_length_a 5.48864
_cell_length_b 7.60320
_cell_length_c 13.57685
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 108.56548
_cell_volume 537.09400
_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
Mn1 Mn 0.50000 0.00000 0.00000 1.00000
Mn2 Mn 0.00000 0.50000 0.50000 1.00000
Mn3 Mn 0.50000 0.50000 0.00000 1.00000
Mn4 Mn 0.00000 0.00000 0.50000 1.00000
P1 P 0.05397 0.18455 0.89641 1.00000
P2 P 0.55397 0.68455 0.60359 1.00000
P3 P 0.94603 0.81545 0.10359 1.00000
P4 P 0.44603 0.31545 0.39641 1.00000
H1 H 0.92710 0.31709 0.27342 1.00000
H2 H 0.42710 0.81709 0.22658 1.00000
H3 H 0.07290 0.68291 0.72658 1.00000
H4 H 0.57290 0.18291 0.77342 1.00000
H5 H 0.12114 0.39176 0.17279 1.00000
H6 H 0.62114 0.89176 0.32721 1.00000
H7 H 0.87886 0.60824 0.82721 1.00000
H8 H 0.37886 0.10824 0.67279 1.00000
H9 H 0.92292 0.16856 0.17882 1.00000
H10 H 0.42292 0.66856 0.32118 1.00000
H11 H 0.07708 0.83144 0.82118 1.00000
H12 H 0.57708 0.33144 0.67882 1.00000
H13 H 0.79822 0.33650 0.16244 1.00000
H14 H 0.29822 0.83650 0.33756 1.00000
H15 H 0.20178 0.66350 0.83756 1.00000
H16 H 0.70178 0.16350 0.66244 1.00000
N1 N 0.94380 0.30473 0.19842 1.00000
N2 N 0.44380 0.80473 0.30158 1.00000
N3 N 0.05620 0.69527 0.80158 1.00000
N4 N 0.55620 0.19527 0.69842 1.00000
O1 O 0.79703 0.95276 0.10305 1.00000
O2 O 0.29703 0.45276 0.39695 1.00000
O3 O 0.20297 0.04724 0.89695 1.00000
O4 O 0.70297 0.54724 0.60305 1.00000
O5 O 0.14765 0.34751 0.96823 1.00000
O6 O 0.64765 0.84751 0.53177 1.00000
O7 O 0.85235 0.65249 0.03177 1.00000
O8 O 0.35235 0.15249 0.46823 1.00000
O9 O 0.76029 0.09589 0.89848 1.00000
O10 O 0.26029 0.59589 0.60152 1.00000
O11 O 0.23971 0.90411 0.10152 1.00000
O12 O 0.73971 0.40411 0.39848 1.00000
F1 F 0.60536 0.46642 0.87204 1.00000
F2 F 0.10536 0.96642 0.62796 1.00000
F3 F 0.39464 0.53358 0.12796 1.00000
F4 F 0.89464 0.03358 0.37204 1.00000
F5 F 0.09335 0.27511 0.78891 1.00000
F6 F 0.59335 0.77511 0.71109 1.00000
F7 F 0.90665 0.72489 0.21109 1.00000
F8 F 0.40665 0.22489 0.28891 1.00000
F9 F 0.56608 0.24357 0.05165 1.00000
F10 F 0.06608 0.74357 0.44835 1.00000
F11 F 0.43392 0.75643 0.94835 1.00000
F12 F 0.93392 0.25643 0.55165 1.00000
