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Mn6As4H2O17

Alexandria ALEX

Alex-ID: agm006382467 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式
Mn6As4H2O17
Alex-ID
agm006382467
元素数
4
位点数
58
空间群
Cc (#9)
晶系
monoclinic
体积
756.87
ų
晶胞参数 a
10.4225
Å
晶胞参数 b
10.4225
Å
晶胞参数 c
8.4587
Å
α 角
88.24
°
β 角
88.24
°
γ 角
124.36
°

组成

元素组成（原子分数）
组成信息
化学式
Mn6As4H2O17
Mn
12.00 · 20.7%
As
8.00 · 13.8%
H
4.00 · 6.9%
O
34.00 · 58.6%

能量与稳定性

凸包上方能量
0.0076
eV/atom
形成能
-1.8939
eV/atom
校正后总能量
-438.6125
eV
原始总能量
-394.5645
eV

电子结构

间接带隙
1.4639
eV
直接带隙
1.5355
eV
费米能级态密度
-0.0002
总磁矩
60.0000
μB

其他信息

原型 ID

A2B4C6D17_2_spg9

分解产物

Mn7As6(HO6)4 Mn2AsHO5 Mn3(AsO4)2

计算时间

2024-10-27 00:22:17.927094

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: agm006382467).

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 agm006382467
data_agm006382467
_cell_length_a     10.42246
_cell_length_b     10.42246
_cell_length_c     8.45872
_cell_angle_alpha  88.24218
_cell_angle_beta   88.24218
_cell_angle_gamma  124.36102
_cell_volume       756.86902
_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 0.35588 0.18925 0.57285 1.00000
  Mn2 Mn 0.81893 0.07264 0.15752 1.00000
  Mn3 Mn 0.69474 0.31817 0.97544 1.00000
  Mn4 Mn 0.83427 0.24233 0.63274 1.00000
  Mn5 Mn 0.71306 0.47280 0.40018 1.00000
  Mn6 Mn 0.18925 0.35588 0.07285 1.00000
  Mn7 Mn 0.88812 0.70903 0.04075 1.00000
  Mn8 Mn 0.07264 0.81893 0.65752 1.00000
  Mn9 Mn 0.31817 0.69474 0.47544 1.00000
  Mn10 Mn 0.24233 0.83427 0.13274 1.00000
  Mn11 Mn 0.47280 0.71306 0.90018 1.00000
  Mn12 Mn 0.70903 0.88812 0.54075 1.00000
  As1 As 0.07901 0.01711 0.30299 1.00000
  As2 As 0.56580 0.08902 0.33009 1.00000
  As3 As 0.01711 0.07901 0.80299 1.00000
  As4 As 0.67909 0.57753 0.70992 1.00000
  As5 As 0.97462 0.45915 0.27768 1.00000
  As6 As 0.08902 0.56580 0.83009 1.00000
  As7 As 0.57753 0.67909 0.20992 1.00000
  As8 As 0.45915 0.97462 0.77768 1.00000
  H1 H 0.36822 0.21512 0.11186 1.00000
  H2 H 0.36768 0.18796 0.93064 1.00000
  H3 H 0.18796 0.36768 0.43064 1.00000
  H4 H 0.21512 0.36822 0.61186 1.00000
  O1 O 0.21723 0.20652 0.23294 1.00000
  O2 O 0.42646 0.20270 0.02435 1.00000
  O3 O 0.53069 0.22382 0.39003 1.00000
  O4 O 0.66023 0.14268 0.14399 1.00000
  O5 O 0.69702 0.07866 0.44124 1.00000
  O6 O 0.62699 0.15877 0.77816 1.00000
  O7 O 0.54881 0.41614 0.60932 1.00000
  O8 O 0.88452 0.07293 0.67837 1.00000
  O9 O 0.99945 0.14601 0.98059 1.00000
  O10 O 0.70042 0.61991 0.22955 1.00000
  O11 O 0.71595 0.53030 0.89204 1.00000
  O12 O 0.99853 0.31810 0.21632 1.00000
  O13 O 0.87964 0.41413 0.46174 1.00000
  O14 O 0.84969 0.48340 0.16909 1.00000
  O15 O 0.91148 0.39010 0.83207 1.00000
  O16 O 0.20652 0.21723 0.73294 1.00000
  O17 O 0.83946 0.66431 0.57700 1.00000
  O18 O 0.20270 0.42646 0.52435 1.00000
  O19 O 0.15877 0.62699 0.27816 1.00000
  O20 O 0.22382 0.53069 0.89003 1.00000
  O21 O 0.14268 0.66023 0.64399 1.00000
  O22 O 0.07866 0.69702 0.94124 1.00000
  O23 O 0.97770 0.89528 0.83265 1.00000
  O24 O 0.41614 0.54881 0.10932 1.00000
  O25 O 0.07293 0.88452 0.17837 1.00000
  O26 O 0.14601 0.99945 0.48059 1.00000
  O27 O 0.53030 0.71595 0.39204 1.00000
  O28 O 0.61991 0.70042 0.72955 1.00000
  O29 O 0.39010 0.91148 0.33207 1.00000
  O30 O 0.31810 0.99853 0.71632 1.00000
  O31 O 0.41413 0.87964 0.96174 1.00000
  O32 O 0.48340 0.84969 0.66909 1.00000
  O33 O 0.66431 0.83946 0.07700 1.00000
  O34 O 0.89528 0.97770 0.33265 1.00000
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