MnBi8W(ClO8)2

Alexandria ALEX

Alex-ID: agm010440296 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

MnBi8W(ClO8)2

Alex-ID

agm010440296

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

436.89

Å³

晶胞参数 a

5.4487

晶胞参数 b

5.4834

晶胞参数 c

15.1030

α 角

100.39

β 角

99.98

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

MnBi8W(ClO8)2

1.00 · 3.6%

8.00 · 28.6%

1.00 · 3.6%

2.00 · 7.1%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0193

eV/atom

形成能

-1.7670

eV/atom

校正后总能量

-184.4867

原始总能量

-167.2182

电子结构

间接带隙

0.4539

直接带隙

0.4539

费米能级态密度

-0.1962

总磁矩

3.0033

μB

其他信息

原型 ID

ABC2D8E16_1_spg44

分解产物

Bi3ClO4 Bi4O7 Mn2BiO5 Bi2WO6 BiClO

计算时间

2025-01-15 08:49:50

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: agm010440296).

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 agm010440296
data_agm010440296
_cell_length_a     5.44866
_cell_length_b     5.48344
_cell_length_c     15.10300
_cell_angle_alpha  100.39135
_cell_angle_beta   99.98332
_cell_angle_gamma  90.00396
_cell_volume       436.88834
_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 0.00020 0.04394 0.99998 1.00000
  Bi1 Bi 0.67579 0.67531 0.36129 1.00000
  Bi2 Bi 0.19034 0.17219 0.36153 1.00000
  Bi3 Bi 0.80961 0.81466 0.63848 1.00000
  Bi4 Bi 0.32422 0.31800 0.63870 1.00000
  Bi5 Bi 0.07956 0.53872 0.17871 1.00000
  Bi6 Bi 0.61758 0.05666 0.18321 1.00000
  Bi7 Bi 0.38237 0.87581 0.81687 1.00000
  Bi8 Bi 0.92049 0.36236 0.82129 1.00000
  W1 W 0.50016 0.54629 0.99996 1.00000
  Cl1 Cl 0.74767 0.25090 0.50077 1.00000
  Cl2 Cl 0.25243 0.75016 0.49933 1.00000
  O1 O 0.39104 0.38658 0.28201 1.00000
  O2 O 0.89658 0.89388 0.28620 1.00000
  O3 O 0.10341 0.61092 0.71383 1.00000
  O4 O 0.60884 0.10760 0.71799 1.00000
  O5 O 0.60044 0.60611 0.71512 1.00000
  O6 O 0.10640 0.10944 0.71594 1.00000
  O7 O 0.89354 0.39027 0.28408 1.00000
  O8 O 0.39971 0.88799 0.28492 1.00000
  O9 O 0.65052 0.62306 0.12948 1.00000
  O10 O 0.98015 0.12639 0.12719 1.00000
  O11 O 0.01994 0.00099 0.87278 1.00000
  O12 O 0.34917 0.49550 0.87049 1.00000
  O13 O 0.73336 0.78796 0.97288 1.00000
  O14 O 0.26065 0.31896 0.02665 1.00000
  O15 O 0.73632 0.28976 0.97325 1.00000
  O16 O 0.26948 0.81759 0.02705 1.00000

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