Pr8Tl4Si

Alexandria ALEX

Alex-ID: agm098008374 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Pr8Tl4Si

Alex-ID

agm098008374

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

410.38

Å³

晶胞参数 a

4.0183

晶胞参数 b

11.4727

晶胞参数 c

9.7218

α 角

68.59

β 角

89.96

γ 角

80.30

组成

元素组成（原子分数）

组成信息

化学式

Pr8Tl4Si

8.00 · 61.5%

4.00 · 30.8%

1.00 · 7.7%

能量与稳定性

凸包上方能量

0.1194

eV/atom

形成能

-0.2615

eV/atom

校正后总能量

-56.5593

原始总能量

-56.5593

电子结构

间接带隙

0.0000

直接带隙

0.0178

费米能级态密度

12.9764

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8_1678_spg6

分解产物

Pr5Tl3 Pr5TlSi2 PrTl

计算时间

2025-06-18 23:38:52

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: agm098008374).

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 agm098008374
data_agm098008374
_cell_length_a     4.01828
_cell_length_b     11.47267
_cell_length_c     9.72183
_cell_angle_alpha  68.58803
_cell_angle_beta   89.95675
_cell_angle_gamma  80.30102
_cell_volume       410.38057
_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
  Pr1 Pr 0.24044 0.14600 0.19029 1.00000
  Pr2 Pr 0.48177 0.62897 0.19328 1.00000
  Pr3 Pr 0.44260 0.72687 0.59570 1.00000
  Pr4 Pr 0.24529 0.13501 0.67529 1.00000
  Pr5 Pr 0.88463 0.84476 0.27678 1.00000
  Pr6 Pr 0.65844 0.32564 0.36443 1.00000
  Pr7 Pr 0.60421 0.39249 0.82073 1.00000
  Pr8 Pr 0.89905 0.81292 0.86093 1.00000
  Tl1 Tl 0.76593 0.09456 0.94938 1.00000
  Tl2 Tl 0.06181 0.47536 0.03850 1.00000
  Tl3 Tl 0.05042 0.50808 0.51128 1.00000
  Tl4 Tl 0.81212 0.99943 0.49907 1.00000
  Si1 Si 0.35330 0.90989 0.02435 1.00000

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