NaTiMnP2(O4F)2
Alexandria ALEXAlex-ID: agm010341777 · 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
ABCD2E2F8_2_spg1
Na2TiF6 MnPO4 NaTi2(PO4)3
2025-03-12 11:01:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010341777).
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 agm010341777
data_agm010341777
_cell_length_a 5.30557
_cell_length_b 5.35841
_cell_length_c 7.47120
_cell_angle_alpha 106.56611
_cell_angle_beta 104.53110
_cell_angle_gamma 101.74707
_cell_volume 188.20935
_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 0.37659 0.04151 0.70909 1.00000
Ti1 Ti 0.00398 0.00195 0.01572 1.00000
Mn1 Mn 0.50191 0.49485 0.50024 1.00000
P1 P 0.95196 0.58558 0.27408 1.00000
P2 P 0.05210 0.42333 0.74197 1.00000
O1 O 0.89265 0.74515 0.13174 1.00000
O2 O 0.26420 0.68931 0.38852 1.00000
O3 O 0.79640 0.65405 0.42071 1.00000
O4 O 0.14947 0.73651 0.85388 1.00000
O5 O 0.85964 0.27630 0.15083 1.00000
O6 O 0.20610 0.34910 0.59198 1.00000
O7 O 0.73704 0.32128 0.63801 1.00000
O8 O 0.12153 0.26341 0.88191 1.00000
F1 F 0.67211 0.83823 0.79413 1.00000
F2 F 0.34184 0.16037 0.21860 1.00000
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