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Na6Mn3P8O29

Alexandria ALEX

Alex-ID: agm017667862 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式
Na6Mn3P8O29
Alex-ID
agm017667862
元素数
4
位点数
92
空间群
C2 (#5)
晶系
monoclinic
体积
1,309.91
ų
晶胞参数 a
9.8987
Å
晶胞参数 b
9.8987
Å
晶胞参数 c
15.4729
Å
α 角
90.31
°
β 角
89.69
°
γ 角
120.23
°

组成

元素组成（原子分数）
组成信息
化学式
Na6Mn3P8O29
Na
12.00 · 13.0%
Mn
6.00 · 6.5%
P
16.00 · 17.4%
O
58.00 · 63.0%

能量与稳定性

凸包上方能量
0.0315
eV/atom
形成能
-2.4750
eV/atom
校正后总能量
-672.6816
eV
原始总能量
-621.8637
eV

电子结构

间接带隙
0.8904
eV
直接带隙
0.8915
eV
费米能级态密度
-0.5529
总磁矩
17.6403
μB

其他信息

原型 ID

A3B6C8D29_19_spg5

分解产物

NaMnP2O7 Na7Mn4P9O32 NaPO4

计算时间

2024-12-25 01:17:10.857169

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: agm017667862).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm017667862
data_agm017667862
_cell_length_a     9.89872
_cell_length_b     9.89872
_cell_length_c     15.47294
_cell_angle_alpha  90.30563
_cell_angle_beta   89.69437
_cell_angle_gamma  120.23012
_cell_volume       1309.91100
_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 0.77830 0.80536 0.80514 1.00000
  Na2 Na 0.25606 0.37150 0.29542 1.00000
  Na3 Na 0.33637 0.66947 0.64819 1.00000
  Na4 Na 0.08207 0.32386 0.80755 1.00000
  Na5 Na 0.22654 0.89334 0.80349 1.00000
  Na6 Na 0.89334 0.22654 0.19651 1.00000
  Na7 Na 0.10863 0.74386 0.30790 1.00000
  Na8 Na 0.74386 0.10863 0.69210 1.00000
  Na9 Na 0.66947 0.33637 0.35181 1.00000
  Na10 Na 0.80536 0.77830 0.19486 1.00000
  Na11 Na 0.32386 0.08207 0.19245 1.00000
  Na12 Na 0.37150 0.25606 0.70458 1.00000
  Mn1 Mn 0.99350 0.42943 0.00301 1.00000
  Mn2 Mn 0.00221 0.56926 0.50707 1.00000
  Mn3 Mn 0.56926 0.00221 0.49293 1.00000
  Mn4 Mn 0.42943 0.99350 0.99699 1.00000
  Mn5 Mn 0.55319 0.55319 0.00000 1.00000
  Mn6 Mn 0.43858 0.43858 0.50000 1.00000
  P1 P 0.68514 0.77869 0.58117 1.00000
  P2 P 0.67270 0.90194 0.07193 1.00000
  P3 P 0.22038 0.31441 0.08104 1.00000
  P4 P 0.32557 0.65542 0.89240 1.00000
  P5 P 0.33121 0.66680 0.39715 1.00000
  P6 P 0.09287 0.32009 0.58290 1.00000
  P7 P 0.91412 0.23594 0.41713 1.00000
  P8 P 0.23594 0.91412 0.58287 1.00000
  P9 P 0.76087 0.09103 0.91184 1.00000
  P10 P 0.09103 0.76087 0.08816 1.00000
  P11 P 0.90194 0.67270 0.92807 1.00000
  P12 P 0.65542 0.32557 0.10760 1.00000
  P13 P 0.66680 0.33121 0.60285 1.00000
  P14 P 0.77869 0.68514 0.41883 1.00000
  P15 P 0.32009 0.09287 0.41710 1.00000
  P16 P 0.31441 0.22038 0.91896 1.00000
  O1 O 0.78816 0.76398 0.33585 1.00000
  O2 O 0.64568 0.73380 0.07401 1.00000
  O3 O 0.77100 0.03014 0.82403 1.00000
  O4 O 0.65957 0.92147 0.57509 1.00000
  O5 O 0.52359 0.62509 0.57102 1.00000
  O6 O 0.47743 0.65658 0.91992 1.00000
  O7 O 0.36794 0.47469 0.06675 1.00000
  O8 O 0.23850 0.22199 0.83509 1.00000
  O9 O 0.26094 0.34403 0.58187 1.00000
  O10 O 0.48704 0.81596 0.42275 1.00000
  O11 O 0.51710 0.90156 0.06708 1.00000
  O12 O 0.33166 0.51642 0.42921 1.00000
  O13 O 0.31114 0.64801 0.79375 1.00000
  O14 O 0.30407 0.64897 0.30046 1.00000
  O15 O 0.17859 0.50547 0.92890 1.00000
  O16 O 0.38577 0.90264 0.56783 1.00000
  O17 O 0.32714 0.80805 0.92233 1.00000
  O18 O 0.07143 0.32891 0.07989 1.00000
  O19 O 0.00491 0.21755 0.49876 1.00000
  O20 O 0.99720 0.24476 0.33418 1.00000
  O21 O 0.01080 0.23700 0.66428 1.00000
  O22 O 0.10505 0.48234 0.57469 1.00000
  O23 O 0.19168 0.67787 0.43866 1.00000
  O24 O 0.90912 0.25335 0.92369 1.00000
  O25 O 0.09793 0.61051 0.07384 1.00000
  O26 O 0.25335 0.90912 0.07631 1.00000
  O27 O 0.76825 0.97718 0.98309 1.00000
  O28 O 0.77161 0.98529 0.14874 1.00000
  O29 O 0.23700 0.01080 0.33572 1.00000
  O30 O 0.74806 0.09004 0.41536 1.00000
  O31 O 0.90264 0.38577 0.43217 1.00000
  O32 O 0.09004 0.74806 0.58464 1.00000
  O33 O 0.80805 0.32714 0.07767 1.00000
  O34 O 0.90156 0.51710 0.93292 1.00000
  O35 O 0.98529 0.77161 0.85126 1.00000
  O36 O 0.03014 0.77100 0.17597 1.00000
  O37 O 0.97718 0.76825 0.01691 1.00000
  O38 O 0.92147 0.65957 0.42491 1.00000
  O39 O 0.67787 0.19168 0.56134 1.00000
  O40 O 0.61051 0.09793 0.92616 1.00000
  O41 O 0.81596 0.48704 0.57725 1.00000
  O42 O 0.64897 0.30407 0.69954 1.00000
  O43 O 0.64801 0.31114 0.20625 1.00000
  O44 O 0.65658 0.47743 0.08008 1.00000
  O45 O 0.48234 0.10505 0.42531 1.00000
  O46 O 0.50547 0.17859 0.07110 1.00000
  O47 O 0.73380 0.64568 0.92599 1.00000
  O48 O 0.79221 0.79221 0.50000 1.00000
  O49 O 0.76398 0.78816 0.66415 1.00000
  O50 O 0.62509 0.52359 0.42898 1.00000
  O51 O 0.51642 0.33166 0.57079 1.00000
  O52 O 0.47469 0.36794 0.93325 1.00000
  O53 O 0.32891 0.07143 0.92011 1.00000
  O54 O 0.24476 0.99720 0.66582 1.00000
  O55 O 0.21755 0.00491 0.50124 1.00000
  O56 O 0.34403 0.26094 0.41813 1.00000
  O57 O 0.22199 0.23850 0.16491 1.00000
  O58 O 0.20232 0.20232 0.00000 1.00000
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