Na3Mn5Ge8(HO12)2

Alexandria ALEX

Alex-ID: agm006281152 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Na3Mn5Ge8(HO12)2

Alex-ID

agm006281152

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

1,076.83

Å³

晶胞参数 a

18.8736

晶胞参数 b

5.5984

晶胞参数 c

10.4882

α 角

76.33

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

Na3Mn5Ge8(HO12)2

6.00 · 7.1%

10.00 · 11.9%

16.00 · 19.0%

4.00 · 4.8%

48.00 · 57.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.0805

eV/atom

校正后总能量

-599.2011

原始总能量

-548.6827

电子结构

间接带隙

0.2194

直接带隙

0.2258

费米能级态密度

5.1331

总磁矩

48.0000

μB

其他信息

原型 ID

A2B3C5D8E24_0_spg11

分解产物

Na3Mn5Ge8(HO12)2

计算时间

2024-10-23 07:01:38.801477

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: agm006281152).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006281152
data_agm006281152
_cell_length_a     18.87358
_cell_length_b     5.59844
_cell_length_c     10.48822
_cell_angle_alpha  76.33259
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1076.83210
_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 0.25000 0.06325 0.73875 1.00000
  Na2 Na 0.75000 0.93675 0.26125 1.00000
  Na3 Na 0.48114 0.54085 0.74001 1.00000
  Na4 Na 0.51886 0.45915 0.25999 1.00000
  Na5 Na 0.98114 0.45915 0.25999 1.00000
  Na6 Na 0.01886 0.54085 0.74001 1.00000
  Mn1 Mn 0.84013 0.52830 0.74880 1.00000
  Mn2 Mn 0.15987 0.47170 0.25120 1.00000
  Mn3 Mn 0.34013 0.47170 0.25120 1.00000
  Mn4 Mn 0.65987 0.52830 0.74880 1.00000
  Mn5 Mn 0.93324 0.02902 0.74869 1.00000
  Mn6 Mn 0.06676 0.97098 0.25131 1.00000
  Mn7 Mn 0.43324 0.97098 0.25131 1.00000
  Mn8 Mn 0.56676 0.02902 0.74869 1.00000
  Mn9 Mn 0.25000 0.97088 0.25282 1.00000
  Mn10 Mn 0.75000 0.02912 0.74718 1.00000
  Ge1 Ge 0.33431 0.68184 0.53510 1.00000
  Ge2 Ge 0.66569 0.31816 0.46490 1.00000
  Ge3 Ge 0.83431 0.31816 0.46490 1.00000
  Ge4 Ge 0.16569 0.68184 0.53510 1.00000
  Ge5 Ge 0.41758 0.17945 0.54274 1.00000
  Ge6 Ge 0.58242 0.82055 0.45726 1.00000
  Ge7 Ge 0.91758 0.82055 0.45726 1.00000
  Ge8 Ge 0.08242 0.17945 0.54274 1.00000
  Ge9 Ge 0.42246 0.76221 0.96655 1.00000
  Ge10 Ge 0.57754 0.23779 0.03345 1.00000
  Ge11 Ge 0.92246 0.23779 0.03345 1.00000
  Ge12 Ge 0.07754 0.76221 0.96655 1.00000
  Ge13 Ge 0.33650 0.25710 0.97053 1.00000
  Ge14 Ge 0.66350 0.74290 0.02947 1.00000
  Ge15 Ge 0.83650 0.74290 0.02947 1.00000
  Ge16 Ge 0.16350 0.25710 0.97053 1.00000
  H1 H 0.25000 0.72333 0.05423 1.00000
  H2 H 0.75000 0.27667 0.94577 1.00000
  H3 H 0.25000 0.25073 0.44438 1.00000
  H4 H 0.75000 0.74927 0.55562 1.00000
  O1 O 0.39343 0.85732 0.60864 1.00000
  O2 O 0.60657 0.14268 0.39136 1.00000
  O3 O 0.89343 0.14268 0.39136 1.00000
  O4 O 0.10657 0.85732 0.60864 1.00000
  O5 O 0.35677 0.00063 0.90382 1.00000
  O6 O 0.64323 0.99937 0.09618 1.00000
  O7 O 0.85677 0.99937 0.09618 1.00000
  O8 O 0.14323 0.00063 0.90382 1.00000
  O9 O 0.25000 0.33083 0.90120 1.00000
  O10 O 0.75000 0.66917 0.09880 1.00000
  O11 O 0.84422 0.64425 0.40503 1.00000
  O12 O 0.15578 0.35575 0.59497 1.00000
  O13 O 0.34422 0.35575 0.59497 1.00000
  O14 O 0.65578 0.64425 0.40503 1.00000
  O15 O 0.25000 0.28891 0.34861 1.00000
  O16 O 0.75000 0.71109 0.65139 1.00000
  O17 O 0.91463 0.75345 0.63082 1.00000
  O18 O 0.08537 0.24655 0.36918 1.00000
  O19 O 0.41463 0.24655 0.36918 1.00000
  O20 O 0.58537 0.75345 0.63082 1.00000
  O21 O 0.25000 0.66592 0.14959 1.00000
  O22 O 0.75000 0.33408 0.85041 1.00000
  O23 O 0.33682 0.75975 0.36326 1.00000
  O24 O 0.66318 0.24025 0.63674 1.00000
  O25 O 0.83682 0.24025 0.63674 1.00000
  O26 O 0.16318 0.75975 0.36326 1.00000
  O27 O 0.25000 0.76178 0.59401 1.00000
  O28 O 0.75000 0.23822 0.40599 1.00000
  O29 O 0.83594 0.81621 0.85763 1.00000
  O30 O 0.16406 0.18379 0.14237 1.00000
  O31 O 0.33594 0.18379 0.14237 1.00000
  O32 O 0.66406 0.81621 0.85763 1.00000
  O33 O 0.38747 0.51675 0.89734 1.00000
  O34 O 0.61253 0.48325 0.10266 1.00000
  O35 O 0.88747 0.48325 0.10266 1.00000
  O36 O 0.11253 0.51675 0.89734 1.00000
  O37 O 0.50659 0.76114 0.38057 1.00000
  O38 O 0.49341 0.23886 0.61943 1.00000
  O39 O 0.00659 0.23886 0.61943 1.00000
  O40 O 0.99341 0.76114 0.38057 1.00000
  O41 O 0.50447 0.81487 0.89522 1.00000
  O42 O 0.49553 0.18513 0.10478 1.00000
  O43 O 0.00447 0.18513 0.10478 1.00000
  O44 O 0.99553 0.81487 0.89522 1.00000
  O45 O 0.41587 0.68592 0.14033 1.00000
  O46 O 0.58413 0.31408 0.85967 1.00000
  O47 O 0.91587 0.31408 0.85967 1.00000
  O48 O 0.08413 0.68592 0.14033 1.00000

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