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MgCu3Cl8

Alexandria ALEX

Alex-ID: agm006023402 · 空间群: C2/m (#12)

基础信息

化学式
MgCu3Cl8
Alex-ID
agm006023402
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
294.23
ų
晶胞参数 a
6.7783
Å
晶胞参数 b
7.7355
Å
晶胞参数 c
7.2323
Å
α 角
117.00
°
β 角
90.00
°
γ 角
115.98
°

组成

元素组成(原子分数)
组成信息
化学式
MgCu3Cl8
Mg
1.00 · 8.3%
Cu
3.00 · 25.0%
Cl
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0265
eV/atom
形成能
-1.1932
eV/atom
校正后总能量
-38.4240
eV
原始总能量
-38.4239
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3022
eV
费米能级态密度
2.9134
总磁矩
2.7954
μB

其他信息

原型 ID

AB3C8_264_spg2

分解产物

CuCl2 MgCl2

计算时间

2023-09-08 11:42:15.435191

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: agm006023402).

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 agm006023402
data_agm006023402
_cell_length_a     6.77835
_cell_length_b     7.73552
_cell_length_c     7.23228
_cell_angle_alpha  116.99614
_cell_angle_beta   89.99997
_cell_angle_gamma  115.98473
_cell_volume       294.22677
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.24451 0.48901 0.78242 1.00000
  Cl2 Cl 0.75549 0.51099 0.21758 1.00000
  Cl3 Cl 0.26167 0.99428 0.77110 1.00000
  Cl4 Cl 0.73261 0.99428 0.77110 1.00000
  Cl5 Cl 0.77196 0.54391 0.80032 1.00000
  Cl6 Cl 0.22804 0.45609 0.19968 1.00000
  Cl7 Cl 0.26739 0.00572 0.22890 1.00000
  Cl8 Cl 0.73833 0.00572 0.22890 1.00000
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