Sr6Mn2Cd(ClF2)6

Alexandria ALEX

Alex-ID: agm010921169 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

Sr6Mn2Cd(ClF2)6

Alex-ID

agm010921169

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

481.60

Å³

晶胞参数 a

9.8409

晶胞参数 b

9.8409

晶胞参数 c

5.7423

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Sr6Mn2Cd(ClF2)6

6.00 · 22.2%

2.00 · 7.4%

1.00 · 3.7%

6.00 · 22.2%

12.00 · 44.4%

能量与稳定性

凸包上方能量

0.0276

eV/atom

形成能

-3.3469

eV/atom

校正后总能量

-144.3361

原始总能量

-140.9744

电子结构

间接带隙

3.8902

直接带隙

3.8902

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

AB2C6D6E12_7_spg147

分解产物

Mn2Cl3F SrClF CdCl2 SrF2

计算时间

2025-01-04 04:41:43

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: agm010921169).

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 agm010921169
data_agm010921169
_cell_length_a     9.84092
_cell_length_b     9.84092
_cell_length_c     5.74228
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       481.59994
_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
  Sr1 Sr 0.40881 0.09022 0.24951 1.00000
  Sr2 Sr 0.68141 0.59119 0.24951 1.00000
  Sr3 Sr 0.90978 0.31859 0.24951 1.00000
  Sr4 Sr 0.59119 0.90978 0.75049 1.00000
  Sr5 Sr 0.31859 0.40881 0.75049 1.00000
  Sr6 Sr 0.09022 0.68141 0.75049 1.00000
  Mn1 Mn 0.66667 0.33333 0.74925 1.00000
  Mn2 Mn 0.33333 0.66667 0.25075 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.24676 0.05603 0.74608 1.00000
  Cl2 Cl 0.80927 0.75324 0.74608 1.00000
  Cl3 Cl 0.94397 0.19073 0.74608 1.00000
  Cl4 Cl 0.75324 0.94397 0.25392 1.00000
  Cl5 Cl 0.19073 0.24676 0.25392 1.00000
  Cl6 Cl 0.05603 0.80927 0.25392 1.00000
  F1 F 0.51898 0.36450 0.50525 1.00000
  F2 F 0.84552 0.48102 0.50525 1.00000
  F3 F 0.63550 0.15448 0.50525 1.00000
  F4 F 0.48291 0.63768 0.00517 1.00000
  F5 F 0.15477 0.51709 0.00517 1.00000
  F6 F 0.36232 0.84523 0.00517 1.00000
  F7 F 0.48102 0.63550 0.49475 1.00000
  F8 F 0.15448 0.51898 0.49475 1.00000
  F9 F 0.36450 0.84552 0.49475 1.00000
  F10 F 0.51709 0.36232 0.99483 1.00000
  F11 F 0.84523 0.48291 0.99483 1.00000
  F12 F 0.63768 0.15477 0.99483 1.00000

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