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Cs3Mg3Tl8

Alexandria ALEX

Alex-ID: agm005684540 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Cs3Mg3Tl8
Alex-ID
agm005684540
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
508.10
ų
晶胞参数 a
5.1160
Å
晶胞参数 b
10.3282
Å
晶胞参数 c
10.3282
Å
α 角
79.60
°
β 角
75.66
°
γ 角
75.66
°

组成

元素组成（原子分数）
组成信息
化学式
Cs3Mg3Tl8
Cs
3.00 · 21.4%
Mg
3.00 · 21.4%
Tl
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0797
eV/atom
形成能
-0.0329
eV/atom
校正后总能量
-26.7446
eV
原始总能量
-26.7446
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.1611
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_24_spg71

分解产物

CsTl11 Mg2Tl Cs5Mg2Tl11

计算时间

2023-06-29 10:37:55.863973

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: agm005684540).

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 agm005684540
data_agm005684540
_cell_length_a     5.11599
_cell_length_b     10.32816
_cell_length_c     10.32816
_cell_angle_alpha  79.59636
_cell_angle_beta   75.66023
_cell_angle_gamma  75.66022
_cell_volume       508.10171
_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 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.77585 0.22415 0.22415 1.00000
  Cs3 Cs 0.22415 0.77585 0.77585 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.84262 0.15738 1.00000
  Mg3 Mg 1.00000 0.15738 0.84262 1.00000
  Tl1 Tl 0.61666 0.07786 0.68882 1.00000
  Tl2 Tl 0.38334 0.92214 0.31118 1.00000
  Tl3 Tl 0.61666 0.68882 0.07786 1.00000
  Tl4 Tl 0.38334 0.31118 0.92214 1.00000
  Tl5 Tl 0.83208 0.84362 0.49222 1.00000
  Tl6 Tl 0.16792 0.15638 0.50778 1.00000
  Tl7 Tl 0.83208 0.49222 0.84362 1.00000
  Tl8 Tl 0.16792 0.50778 0.15638 1.00000
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