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Y3MnCl3

Alexandria ALEX

Alex-ID: agm045503255 · 空间群: P2_1/m (#11)

基础信息

化学式
Y3MnCl3
Alex-ID
agm045503255
元素数
3
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
370.50
ų
晶胞参数 a
8.4549
Å
晶胞参数 b
3.8288
Å
晶胞参数 c
11.4464
Å
α 角
90.00
°
β 角
90.92
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y3MnCl3
Y
6.00 · 42.9%
Mn
2.00 · 14.3%
Cl
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0493
eV/atom
形成能
-1.5495
eV/atom
校正后总能量
-86.3340
eV
原始总能量
-86.3340
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0137
eV
费米能级态密度
5.8978
总磁矩
2.1714
μB

其他信息

原型 ID

AB3C3_108_spg11

分解产物

Y2Cl3 YMnCl Y

计算时间

2025-03-11 01:10:22

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: agm045503255).

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 agm045503255
data_agm045503255
_cell_length_a     8.45493
_cell_length_b     3.82884
_cell_length_c     11.44641
_cell_angle_alpha  90.00000
_cell_angle_beta   90.91657
_cell_angle_gamma  90.00000
_cell_volume       370.50228
_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
  Y1 Y 0.67991 0.75000 0.84418 1.00000
  Y2 Y 0.32009 0.25000 0.15582 1.00000
  Y3 Y 0.59159 0.75000 0.32757 1.00000
  Y4 Y 0.40841 0.25000 0.67243 1.00000
  Y5 Y 0.77695 0.25000 0.10235 1.00000
  Y6 Y 0.22305 0.75000 0.89765 1.00000
  Mn1 Mn 0.53216 0.75000 0.07111 1.00000
  Mn2 Mn 0.46784 0.25000 0.92889 1.00000
  Cl1 Cl 0.94672 0.25000 0.87033 1.00000
  Cl2 Cl 0.05328 0.75000 0.12967 1.00000
  Cl3 Cl 0.82334 0.25000 0.34930 1.00000
  Cl4 Cl 0.17666 0.75000 0.65070 1.00000
  Cl5 Cl 0.62815 0.75000 0.59219 1.00000
  Cl6 Cl 0.37185 0.25000 0.40781 1.00000
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