CsMgTl11

Alexandria ALEX

Alex-ID: agm005703891 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

CsMgTl11

Alex-ID

agm005703891

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

419.90

Å³

晶胞参数 a

6.4040

晶胞参数 b

8.6651

晶胞参数 c

8.6448

α 角

82.88

β 角

68.26

γ 角

70.45

组成

元素组成（原子分数）

组成信息

化学式

CsMgTl11

1.00 · 7.7%

11.00 · 84.6%

能量与稳定性

凸包上方能量

0.0217

eV/atom

形成能

-0.0197

eV/atom

校正后总能量

-28.7365

原始总能量

-28.7365

电子结构

间接带隙

0.0000

直接带隙

0.0690

费米能级态密度

6.6229

总磁矩

0.0000

μB

其他信息

原型 ID

ABC11_5_spg12

分解产物

CsTl11 Mg2Tl Cs5Mg2Tl11

计算时间

2023-06-29 15:32:54.033022

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: agm005703891).

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 agm005703891
data_agm005703891
_cell_length_a     6.40404
_cell_length_b     8.66508
_cell_length_c     8.64481
_cell_angle_alpha  82.87916
_cell_angle_beta   68.25984
_cell_angle_gamma  70.44732
_cell_volume       419.89742
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.29225 0.22310 0.21340 1.00000
  Tl2 Tl 0.70775 0.77690 0.78660 1.00000
  Tl3 Tl 0.49435 0.77690 0.21340 1.00000
  Tl4 Tl 0.50565 0.22310 0.78660 1.00000
  Tl5 Tl 0.35916 0.63808 0.64431 1.00000
  Tl6 Tl 0.64084 0.36192 0.35569 1.00000
  Tl7 Tl 0.99653 0.36192 0.64431 1.00000
  Tl8 Tl 0.00347 0.63808 0.35569 1.00000
  Tl9 Tl 0.00000 0.50000 0.00000 1.00000
  Tl10 Tl 0.50000 0.00000 0.50000 1.00000
  Tl11 Tl 0.00000 0.00000 0.50000 1.00000

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