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CaPuTl5

Alexandria ALEX

Alex-ID: agm005805388 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
CaPuTl5
Alex-ID
agm005805388
元素数
3
位点数
7
空间群
P4/mmm (#123)
晶系
tetragonal
体积
218.00
ų
晶胞参数 a
4.8218
Å
晶胞参数 b
4.8218
Å
晶胞参数 c
9.3765
Å
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
CaPuTl5
Ca
1.00 · 14.3%
Pu
1.00 · 14.3%
Tl
5.00 · 71.4%

能量与稳定性

凸包上方能量
0.1487
eV/atom
形成能
-0.0010
eV/atom
校正后总能量
-28.1726
eV
原始总能量
-28.1726
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0094
eV
费米能级态密度
16.7388
总磁矩
5.9668
μB

其他信息

原型 ID

ABC5_245_spg123

分解产物

Ca3Tl5 CaTl3 PuTl3

计算时间

2023-07-13 21:13:31.524477

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: agm005805388).

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 agm005805388
data_agm005805388
_cell_length_a     4.82178
_cell_length_b     4.82179
_cell_length_c     9.37655
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.00125
_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 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.00000 0.50000 0.76686 1.00000
  Tl2 Tl 0.00000 0.50000 0.23314 1.00000
  Tl3 Tl 0.50000 0.00000 0.76686 1.00000
  Tl4 Tl 0.50000 0.00000 0.23314 1.00000
  Tl5 Tl 0.50000 0.50000 0.50000 1.00000
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