Mn3(CuCl4)2

Alexandria ALEX

Alex-ID: agm005648511 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式

Mn3(CuCl4)2

Alex-ID

agm005648511

元素数

位点数

空间群

Cmce (#64)

晶系

orthorhombic

体积

566.69

Å³

晶胞参数 a

7.4716

晶胞参数 b

8.1956

晶胞参数 c

10.3975

α 角

90.00

β 角

90.00

γ 角

117.12

组成

元素组成（原子分数）

组成信息

化学式

Mn3(CuCl4)2

6.00 · 23.1%

4.00 · 15.4%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0355

eV/atom

形成能

-1.2110

eV/atom

校正后总能量

-123.2058

原始总能量

-123.2058

电子结构

间接带隙

1.0502

直接带隙

1.0502

费米能级态密度

-0.0204

总磁矩

29.8283

μB

其他信息

原型 ID

A2B3C8_25_spg64

分解产物

Cu3Cl4 Cu MnCl2

计算时间

2023-06-15 16:58:17.354654

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: agm005648511).

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 agm005648511
data_agm005648511
_cell_length_a     7.47162
_cell_length_b     8.19557
_cell_length_c     10.39753
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.11853
_cell_volume       566.69037
_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 0.61113 0.72226 0.25000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.88887 0.27774 0.75000 1.00000
  Mn4 Mn 0.11113 0.72226 0.25000 1.00000
  Mn5 Mn 0.00000 0.00000 0.00000 1.00000
  Mn6 Mn 0.38887 0.27774 0.75000 1.00000
  Cu1 Cu 0.62197 0.24395 0.11017 1.00000
  Cu2 Cu 0.87803 0.75605 0.61017 1.00000
  Cu3 Cu 0.12197 0.24395 0.38983 1.00000
  Cu4 Cu 0.37803 0.75605 0.88983 1.00000
  Cl1 Cl 0.63759 0.75693 0.01029 1.00000
  Cl2 Cl 0.61934 0.75693 0.48971 1.00000
  Cl3 Cl 0.00793 0.01585 0.75310 1.00000
  Cl4 Cl 0.75179 0.50359 0.75053 1.00000
  Cl5 Cl 0.49207 0.98415 0.25310 1.00000
  Cl6 Cl 0.74821 0.49641 0.25053 1.00000
  Cl7 Cl 0.13759 0.75693 0.48971 1.00000
  Cl8 Cl 0.88066 0.24307 0.98971 1.00000
  Cl9 Cl 0.11934 0.75693 0.01029 1.00000
  Cl10 Cl 0.86241 0.24307 0.51029 1.00000
  Cl11 Cl 0.99207 0.98415 0.24690 1.00000
  Cl12 Cl 0.50793 0.01585 0.74690 1.00000
  Cl13 Cl 0.24821 0.49641 0.24947 1.00000
  Cl14 Cl 0.25179 0.50359 0.74947 1.00000
  Cl15 Cl 0.38066 0.24307 0.51029 1.00000
  Cl16 Cl 0.36241 0.24307 0.98971 1.00000

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