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Ca8TlCd2

Alexandria ALEX

Alex-ID: agm003528366 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ca8TlCd2
Alex-ID
agm003528366
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
389.67
ų
晶胞参数 a
5.8766
Å
晶胞参数 b
8.7131
Å
晶胞参数 c
8.7131
Å
α 角
113.77
°
β 角
99.39
°
γ 角
99.39
°

组成

元素组成（原子分数）
组成信息
化学式
Ca8TlCd2
Ca
8.00 · 72.7%
Tl
1.00 · 9.1%
Cd
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0685
eV/atom
形成能
-0.1696
eV/atom
校正后总能量
-22.0951
eV
原始总能量
-22.0951
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
9.0635
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_133_spg12

分解产物

Ca2Cd Ca8Tl3 Ca

计算时间

2022-03-13 19:56:36.602654

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: agm003528366).

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 agm003528366
data_agm003528366
_cell_length_a     5.87660
_cell_length_b     8.71313
_cell_length_c     8.71313
_cell_angle_alpha  113.77430
_cell_angle_beta   99.38544
_cell_angle_gamma  99.38544
_cell_volume       389.66872
_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
  Ca1 Ca 0.90878 0.92729 0.67816 1.00000
  Ca2 Ca 0.90878 0.67816 0.92729 1.00000
  Ca3 Ca 0.31323 0.62789 0.62789 1.00000
  Ca4 Ca 0.50000 0.77175 0.22825 1.00000
  Ca5 Ca 0.50000 0.22825 0.77175 1.00000
  Ca6 Ca 0.68677 0.37211 0.37211 1.00000
  Ca7 Ca 0.09122 0.32184 0.07271 1.00000
  Ca8 Ca 0.09122 0.07271 0.32184 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.31524 0.68476 1.00000
  Cd2 Cd 0.00000 0.68476 0.31524 1.00000
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