MnP5O14
Alexandria ALEXAlex-ID: agm008247828 · 空间群: P2_1/c (#14)
基础信息
化学式
MnP5O14
Alex-ID
agm008247828
元素数
3
位点数
80
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,072.17
ų
晶胞参数 a
9.9418
Å
晶胞参数 b
8.2102
Å
晶胞参数 c
15.0460
Å
α 角
90.00
°
β 角
119.19
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
MnP5O14
Mn
4.00 · 5.0%
P
20.00 · 25.0%
O
56.00 · 70.0%
能量与稳定性
凸包上方能量
0.0247
eV/atom
形成能
-2.4689
eV/atom
校正后总能量
-620.0471
eV
原始总能量
-573.9954
eV
电子结构
间接带隙
1.2264
eV
直接带隙
1.2405
eV
费米能级态密度
-0.0193
总磁矩
15.6665
μB
其他信息
原型 ID
AB5C14_8_spg14
分解产物
Mn(PO3)3 P2O5
计算时间
2025-01-30 11:17:12
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: agm008247828).
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
加载 3D 结构...
样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm008247828
data_agm008247828
_cell_length_a 9.94182
_cell_length_b 8.21019
_cell_length_c 15.04603
_cell_angle_alpha 90.00000
_cell_angle_beta 119.18901
_cell_angle_gamma 90.00000
_cell_volume 1072.16825
_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 0.79273 0.28938 0.49684 1.00000
Mn2 Mn 0.79273 0.21062 0.99684 1.00000
Mn3 Mn 0.20727 0.71062 0.50316 1.00000
Mn4 Mn 0.20727 0.78938 0.00316 1.00000
P1 P 0.29712 0.56139 0.33566 1.00000
P2 P 0.29712 0.93861 0.83566 1.00000
P3 P 0.70288 0.43861 0.66434 1.00000
P4 P 0.70288 0.06139 0.16434 1.00000
P5 P 0.39402 0.21401 0.34356 1.00000
P6 P 0.39402 0.28599 0.84356 1.00000
P7 P 0.60598 0.78599 0.65644 1.00000
P8 P 0.60598 0.71401 0.15644 1.00000
P9 P 0.84418 0.55002 0.35127 1.00000
P10 P 0.84418 0.94998 0.85127 1.00000
P11 P 0.15582 0.44998 0.64873 1.00000
P12 P 0.15582 0.05002 0.14873 1.00000
P13 P 0.93774 0.21215 0.35077 1.00000
P14 P 0.93774 0.28785 0.85077 1.00000
P15 P 0.06226 0.78785 0.64923 1.00000
P16 P 0.06226 0.71215 0.14923 1.00000
P17 P 0.25910 0.07992 0.47345 1.00000
P18 P 0.25910 0.42008 0.97345 1.00000
P19 P 0.74090 0.92008 0.52655 1.00000
P20 P 0.74090 0.57992 0.02655 1.00000
O1 O 0.80640 0.49061 0.43153 1.00000
O2 O 0.80640 0.00939 0.93153 1.00000
O3 O 0.19360 0.50939 0.56847 1.00000
O4 O 0.19360 0.99061 0.06847 1.00000
O5 O 0.89582 0.39131 0.30816 1.00000
O6 O 0.89582 0.10869 0.80816 1.00000
O7 O 0.10418 0.60869 0.69184 1.00000
O8 O 0.10418 0.89131 0.19184 1.00000
O9 O 0.87883 0.16779 0.42204 1.00000
O10 O 0.87883 0.33221 0.92204 1.00000
O11 O 0.12117 0.83221 0.57796 1.00000
O12 O 0.12117 0.66779 0.07796 1.00000
O13 O 0.03749 0.32128 0.62147 1.00000
O14 O 0.03749 0.17872 0.12147 1.00000
O15 O 0.96251 0.67872 0.37853 1.00000
O16 O 0.96251 0.82128 0.87853 1.00000
O17 O 0.28448 0.36591 0.31037 1.00000
O18 O 0.28448 0.13409 0.81037 1.00000
O19 O 0.71552 0.63409 0.68963 1.00000
O20 O 0.71552 0.86591 0.18963 1.00000
O21 O 0.11634 0.20276 0.39811 1.00000
O22 O 0.11634 0.29724 0.89811 1.00000
O23 O 0.88366 0.79724 0.60189 1.00000
O24 O 0.88366 0.70276 0.10189 1.00000
O25 O 0.55676 0.24527 0.37516 1.00000
O26 O 0.55676 0.25473 0.87516 1.00000
O27 O 0.44324 0.75473 0.62484 1.00000
O28 O 0.44324 0.74527 0.12484 1.00000
O29 O 0.71263 0.42657 0.56696 1.00000
O30 O 0.71263 0.07343 0.06696 1.00000
O31 O 0.28737 0.57343 0.43304 1.00000
O32 O 0.28737 0.92657 0.93304 1.00000
O33 O 0.11918 0.59996 0.24441 1.00000
O34 O 0.11918 0.90004 0.74441 1.00000
O35 O 0.88082 0.40004 0.75559 1.00000
O36 O 0.88082 0.09996 0.25559 1.00000
O37 O 0.31451 0.09490 0.24878 1.00000
O38 O 0.31451 0.40510 0.74878 1.00000
O39 O 0.68549 0.90510 0.75122 1.00000
O40 O 0.68549 0.59490 0.25122 1.00000
O41 O 0.41317 0.64680 0.32025 1.00000
O42 O 0.41317 0.85320 0.82025 1.00000
O43 O 0.58683 0.35320 0.67975 1.00000
O44 O 0.58683 0.14680 0.17975 1.00000
O45 O 0.79454 0.09234 0.56901 1.00000
O46 O 0.79454 0.40766 0.06901 1.00000
O47 O 0.20546 0.90766 0.43099 1.00000
O48 O 0.20546 0.59234 0.93099 1.00000
O49 O 0.37765 0.12955 0.43210 1.00000
O50 O 0.37765 0.37045 0.93210 1.00000
O51 O 0.62235 0.87045 0.56790 1.00000
O52 O 0.62235 0.62955 0.06790 1.00000
O53 O 0.31917 0.12002 0.58058 1.00000
O54 O 0.31917 0.37998 0.08058 1.00000
O55 O 0.68083 0.87998 0.41942 1.00000
O56 O 0.68083 0.62002 0.91942 1.00000
