MnP4O11
Alexandria ALEXAlex-ID: agm005263178 · 空间群: P2_1/c (#14)
基础信息
化学式
MnP4O11
Alex-ID
agm005263178
元素数
3
位点数
64
空间群
P2_1/c (#14)
晶系
monoclinic
体积
933.36
ų
晶胞参数 a
12.7363
Å
晶胞参数 b
8.4923
Å
晶胞参数 c
11.6106
Å
α 角
48.01
°
β 角
90.00
°
γ 角
90.00
°
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
0.0000
eV/atom
形成能
-2.5578
eV/atom
校正后总能量
-505.0985
eV
原始总能量
-467.4743
eV
电子结构
间接带隙
4.2670
eV
直接带隙
4.2737
eV
费米能级态密度
0.0000
总磁矩
20.0000
μB
其他信息
原型 ID
AB4C11_0_spg14
分解产物
MnP4O11
计算时间
2023-03-30 02:57:11.122249
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: agm005263178).
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 agm005263178
data_agm005263178
_cell_length_a 12.73633
_cell_length_b 8.49235
_cell_length_c 11.61060
_cell_angle_alpha 48.00718
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 933.35980
_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 0.53438 0.99346 0.23608 1.00000
Mn2 Mn 0.96562 0.99346 0.73608 1.00000
Mn3 Mn 0.46562 0.00654 0.76392 1.00000
Mn4 Mn 0.03438 0.00654 0.26392 1.00000
P1 P 0.84599 0.64917 0.10555 1.00000
P2 P 0.33502 0.64910 0.73458 1.00000
P3 P 0.83502 0.35090 0.76542 1.00000
P4 P 0.70853 0.99982 0.60329 1.00000
P5 P 0.50194 0.34237 0.83746 1.00000
P6 P 0.99806 0.34237 0.33746 1.00000
P7 P 0.34599 0.35083 0.39445 1.00000
P8 P 0.00194 0.65763 0.66254 1.00000
P9 P 0.29147 0.00018 0.39671 1.00000
P10 P 0.79147 0.99982 0.10329 1.00000
P11 P 0.15401 0.35083 0.89445 1.00000
P12 P 0.65401 0.64917 0.60555 1.00000
P13 P 0.66498 0.35090 0.26542 1.00000
P14 P 0.16498 0.64910 0.23458 1.00000
P15 P 0.20853 0.00018 0.89671 1.00000
P16 P 0.49806 0.65763 0.16254 1.00000
O1 O 0.75509 0.49235 0.13763 1.00000
O2 O 0.02571 0.78049 0.70832 1.00000
O3 O 0.51449 0.75155 0.00067 1.00000
O4 O 0.69619 0.97480 0.18669 1.00000
O5 O 0.80381 0.97480 0.68669 1.00000
O6 O 0.59400 0.52494 0.76480 1.00000
O7 O 0.71857 0.82315 0.58567 1.00000
O8 O 0.91193 0.72113 0.97428 1.00000
O9 O 0.10029 0.00005 0.84971 1.00000
O10 O 0.24491 0.50765 0.86237 1.00000
O11 O 0.01449 0.24845 0.49933 1.00000
O12 O 0.10418 0.76645 0.26322 1.00000
O13 O 0.78143 0.82315 0.08567 1.00000
O14 O 0.90600 0.52494 0.26480 1.00000
O15 O 0.58807 0.72113 0.47428 1.00000
O16 O 0.72919 0.21599 0.42112 1.00000
O17 O 0.77081 0.21599 0.92112 1.00000
O18 O 0.39582 0.76645 0.76322 1.00000
O19 O 0.60029 0.99995 0.65029 1.00000
O20 O 0.41193 0.27887 0.52572 1.00000
O21 O 0.52571 0.21951 0.79168 1.00000
O22 O 0.39995 0.49250 0.73234 1.00000
O23 O 0.89971 0.99995 0.15029 1.00000
O24 O 0.97429 0.21951 0.29168 1.00000
O25 O 0.28143 0.17685 0.41433 1.00000
O26 O 0.89995 0.50750 0.76766 1.00000
O27 O 0.48551 0.24845 0.99933 1.00000
O28 O 0.98551 0.75155 0.50067 1.00000
O29 O 0.74491 0.49235 0.63763 1.00000
O30 O 0.60005 0.50750 0.26766 1.00000
O31 O 0.60418 0.23355 0.23678 1.00000
O32 O 0.30381 0.02520 0.81331 1.00000
O33 O 0.89582 0.23355 0.73678 1.00000
O34 O 0.21857 0.17685 0.91433 1.00000
O35 O 0.39971 0.00005 0.34971 1.00000
O36 O 0.10005 0.49250 0.23234 1.00000
O37 O 0.40600 0.47506 0.23520 1.00000
O38 O 0.47429 0.78049 0.20832 1.00000
O39 O 0.09400 0.47506 0.73520 1.00000
O40 O 0.08807 0.27887 0.02572 1.00000
O41 O 0.19619 0.02520 0.31331 1.00000
O42 O 0.22919 0.78401 0.07888 1.00000
O43 O 0.27081 0.78401 0.57888 1.00000
O44 O 0.25509 0.50765 0.36237 1.00000
