SrMgMnCl6

Alexandria ALEX

Alex-ID: agm005102470 · 空间群: P4_2nm (#102)

Alexandria Database API

基础信息

化学式

SrMgMnCl6

Alex-ID

agm005102470

元素数

位点数

空间群

P4_2nm (#102)

晶系

tetragonal

体积

472.76

Å³

晶胞参数 a

6.3132

晶胞参数 b

6.3132

晶胞参数 c

11.8616

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

SrMgMnCl6

2.00 · 11.1%

12.00 · 66.7%

能量与稳定性

凸包上方能量

0.0587

eV/atom

形成能

-2.1464

eV/atom

校正后总能量

-78.5879

原始总能量

-78.5879

电子结构

间接带隙

2.5193

直接带隙

2.5273

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

ABCD6_13_spg102

分解产物

Mg3MnCl8 SrCl2 MnCl2

计算时间

2022-08-09 03:13:16.023815

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: agm005102470).

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 agm005102470
data_agm005102470
_cell_length_a     6.31319
_cell_length_b     6.31319
_cell_length_c     11.86159
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       472.75903
_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 0.50000 0.50000 0.16685 1.00000
  Sr2 Sr 0.00000 0.00000 0.66685 1.00000
  Mg1 Mg 0.50000 0.50000 0.83433 1.00000
  Mg2 Mg 0.00000 0.00000 0.33433 1.00000
  Mn1 Mn 0.50000 0.50000 0.49860 1.00000
  Mn2 Mn 0.00000 0.00000 0.99860 1.00000
  Cl1 Cl 0.20626 0.79374 0.48056 1.00000
  Cl2 Cl 0.79374 0.20626 0.48056 1.00000
  Cl3 Cl 0.29374 0.29374 0.98056 1.00000
  Cl4 Cl 0.70626 0.70626 0.98056 1.00000
  Cl5 Cl 0.17682 0.82318 0.16730 1.00000
  Cl6 Cl 0.82318 0.17682 0.16730 1.00000
  Cl7 Cl 0.32318 0.32318 0.66730 1.00000
  Cl8 Cl 0.67682 0.67682 0.66730 1.00000
  Cl9 Cl 0.79209 0.20791 0.85225 1.00000
  Cl10 Cl 0.20791 0.79209 0.85225 1.00000
  Cl11 Cl 0.70791 0.70791 0.35225 1.00000
  Cl12 Cl 0.29209 0.29209 0.35225 1.00000

获取直接链接