Mn3Bi5(ClO3)3

Alexandria ALEX

Alex-ID: agm008681971 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Mn3Bi5(ClO3)3

Alex-ID

agm008681971

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

807.52

Å³

晶胞参数 a

8.3257

晶胞参数 b

8.6741

晶胞参数 c

12.1069

α 角

103.64

β 角

93.09

γ 角

106.56

组成

元素组成（原子分数）

组成信息

化学式

Mn3Bi5(ClO3)3

6.00 · 15.0%

10.00 · 25.0%

6.00 · 15.0%

18.00 · 45.0%

能量与稳定性

凸包上方能量

0.0180

eV/atom

形成能

-1.7561

eV/atom

校正后总能量

-260.8416

原始总能量

-238.1153

电子结构

间接带隙

1.7567

直接带隙

1.8527

费米能级态密度

0.0000

总磁矩

30.0000

μB

其他信息

原型 ID

A3B3C5D9_3_spg2

分解产物

Bi3ClO4 MnBiClO2 MnO

计算时间

2024-11-13 13:32:33.442185

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: agm008681971).

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 agm008681971
data_agm008681971
_cell_length_a     8.32574
_cell_length_b     8.67405
_cell_length_c     12.10685
_cell_angle_alpha  103.63938
_cell_angle_beta   93.08903
_cell_angle_gamma  106.56062
_cell_volume       807.51679
_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 0.69906 0.00260 0.64805 1.00000
  Mn2 Mn 0.30094 0.99740 0.35195 1.00000
  Mn3 Mn 0.00384 0.99079 0.87093 1.00000
  Mn4 Mn 0.99616 0.00921 0.12907 1.00000
  Mn5 Mn 0.60193 0.89965 0.90403 1.00000
  Mn6 Mn 0.39807 0.10035 0.09597 1.00000
  Bi1 Bi 0.88392 0.80148 0.42088 1.00000
  Bi2 Bi 0.11608 0.19852 0.57912 1.00000
  Bi3 Bi 0.23805 0.82441 0.67084 1.00000
  Bi4 Bi 0.76195 0.17559 0.32916 1.00000
  Bi5 Bi 0.55065 0.76417 0.17605 1.00000
  Bi6 Bi 0.44935 0.23583 0.82395 1.00000
  Bi7 Bi 0.18487 0.70385 0.93564 1.00000
  Bi8 Bi 0.81513 0.29615 0.06436 1.00000
  Bi9 Bi 0.77740 0.62907 0.68811 1.00000
  Bi10 Bi 0.22260 0.37093 0.31189 1.00000
  Cl1 Cl 0.71921 0.64191 0.96671 1.00000
  Cl2 Cl 0.28079 0.35809 0.03329 1.00000
  Cl3 Cl 0.88160 0.30301 0.76556 1.00000
  Cl4 Cl 0.11840 0.69699 0.23444 1.00000
  Cl5 Cl 0.53486 0.71332 0.49394 1.00000
  Cl6 Cl 0.46514 0.28668 0.50606 1.00000
  O1 O 0.15239 0.94228 0.00457 1.00000
  O2 O 0.84761 0.05772 0.99543 1.00000
  O3 O 0.85554 0.03430 0.52303 1.00000
  O4 O 0.14446 0.96570 0.47697 1.00000
  O5 O 0.75749 0.87085 0.76216 1.00000
  O6 O 0.24251 0.12915 0.23784 1.00000
  O7 O 0.44986 0.85317 0.04772 1.00000
  O8 O 0.55014 0.14683 0.95228 1.00000
  O9 O 0.80809 0.94038 0.23239 1.00000
  O10 O 0.19191 0.05962 0.76761 1.00000
  O11 O 0.51703 0.96402 0.30337 1.00000
  O12 O 0.48297 0.03598 0.69663 1.00000
  O13 O 0.02538 0.73236 0.78493 1.00000
  O14 O 0.97462 0.26764 0.21507 1.00000
  O15 O 0.07404 0.30120 0.44067 1.00000
  O16 O 0.92596 0.69880 0.55933 1.00000
  O17 O 0.64196 0.23900 0.18575 1.00000
  O18 O 0.35804 0.76100 0.81425 1.00000

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