MnP4O11
Alexandria ALEXAlex-ID: agm005257323 · 空间群: P-1 (#2)
基础信息
化学式
MnP4O11
Alex-ID
agm005257323
元素数
3
位点数
64
空间群
P-1 (#2)
晶系
triclinic
体积
895.75
ų
晶胞参数 a
9.5092
Å
晶胞参数 b
9.5528
Å
晶胞参数 c
11.1053
Å
α 角
109.40
°
β 角
108.34
°
γ 角
90.59
°
组成
元素组成（原子分数）
组成信息
化学式
MnP4O11
Mn
4.00 · 6.3%
P
16.00 · 25.0%
O
44.00 · 68.8%
能量与稳定性
凸包上方能量
0.0084
eV/atom
形成能
-2.5495
eV/atom
校正后总能量
-504.5639
eV
原始总能量
-466.9397
eV
电子结构
间接带隙
3.8802
eV
直接带隙
3.8802
eV
费米能级态密度
0.0000
总磁矩
20.0000
μB
其他信息
原型 ID
AB4C11_9_spg2
分解产物
MnP4O11
计算时间
2023-05-01 16:29:20.327708
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005257323).
文献引用
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
BibTeX
@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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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005257323
data_agm005257323
_cell_length_a 9.50920
_cell_length_b 9.55279
_cell_length_c 11.10527
_cell_angle_alpha 109.40008
_cell_angle_beta 108.33772
_cell_angle_gamma 90.58682
_cell_volume 895.75114
_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 0.74879 0.71550 0.98300 1.00000
Mn2 Mn 0.25121 0.28450 0.01701 1.00000
Mn3 Mn 0.76563 0.23335 0.49706 1.00000
Mn4 Mn 0.23437 0.76665 0.50294 1.00000
P1 P 0.09103 0.93891 0.75951 1.00000
P2 P 0.90897 0.06109 0.24049 1.00000
P3 P 0.76816 0.92400 0.61593 1.00000
P4 P 0.23184 0.07600 0.38407 1.00000
P5 P 0.09873 0.71789 0.90730 1.00000
P6 P 0.90127 0.28211 0.09270 1.00000
P7 P 0.73404 0.59260 0.44000 1.00000
P8 P 0.26595 0.40741 0.56001 1.00000
P9 P 0.57233 0.90609 0.77217 1.00000
P10 P 0.42767 0.09391 0.22783 1.00000
P11 P 0.42880 0.76306 0.07430 1.00000
P12 P 0.57120 0.23693 0.92570 1.00000
P13 P 0.09458 0.40362 0.75022 1.00000
P14 P 0.90543 0.59638 0.24978 1.00000
P15 P 0.42049 0.62259 0.27915 1.00000
P16 P 0.57951 0.37741 0.72085 1.00000
O1 O 0.91494 0.95850 0.74391 1.00000
O2 O 0.08506 0.04149 0.25609 1.00000
O3 O 0.09466 0.83161 0.62833 1.00000
O4 O 0.90534 0.16840 0.37167 1.00000
O5 O 0.18155 0.08820 0.82997 1.00000
O6 O 0.81845 0.91180 0.17003 1.00000
O7 O 0.12929 0.86044 0.87506 1.00000
O8 O 0.87071 0.13956 0.12494 1.00000
O9 O 0.73290 0.74463 0.55702 1.00000
O10 O 0.26710 0.25537 0.44298 1.00000
O11 O 0.76993 0.99423 0.51673 1.00000
O12 O 0.23007 0.00577 0.48327 1.00000
O13 O 0.64423 0.97370 0.68237 1.00000
O14 O 0.35577 0.02631 0.31763 1.00000
O15 O 0.25134 0.72156 0.02337 1.00000
O16 O 0.74866 0.27844 0.97663 1.00000
O17 O 0.09059 0.58408 0.77396 1.00000
O18 O 0.90941 0.41592 0.22604 1.00000
O19 O 0.97405 0.71487 0.95804 1.00000
O20 O 0.02595 0.28514 0.04196 1.00000
O21 O 0.83612 0.64426 0.37227 1.00000
O22 O 0.16388 0.35573 0.62773 1.00000
O23 O 0.57211 0.54983 0.33278 1.00000
O24 O 0.42789 0.45017 0.66722 1.00000
O25 O 0.78190 0.47358 0.49441 1.00000
O26 O 0.21810 0.52642 0.50560 1.00000
O27 O 0.54295 0.06174 0.87406 1.00000
O28 O 0.45705 0.93825 0.12594 1.00000
O29 O 0.42368 0.82060 0.68498 1.00000
O30 O 0.57632 0.17940 0.31502 1.00000
O31 O 0.69143 0.84259 0.85388 1.00000
O32 O 0.30857 0.15741 0.14612 1.00000
O33 O 0.50117 0.69632 0.97284 1.00000
O34 O 0.49883 0.30368 0.02716 1.00000
O35 O 0.48313 0.72029 0.20482 1.00000
O36 O 0.51687 0.27971 0.79518 1.00000
O37 O 0.94118 0.32209 0.69076 1.00000
O38 O 0.05883 0.67792 0.30925 1.00000
O39 O 0.20601 0.39738 0.87599 1.00000
O40 O 0.79399 0.60262 0.12401 1.00000
O41 O 0.39425 0.73239 0.39844 1.00000
O42 O 0.60575 0.26761 0.60156 1.00000
O43 O 0.30702 0.49702 0.17735 1.00000
O44 O 0.69298 0.50298 0.82265 1.00000
