Pa3ReSi7

Alexandria ALEX

Alex-ID: agm005992126 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Pa3ReSi7

Alex-ID

agm005992126

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

397.90

Å³

晶胞参数 a

3.9817

晶胞参数 b

9.6774

晶胞参数 c

10.5522

α 角

90.00

β 角

90.00

γ 角

101.87

组成

元素组成（原子分数）

组成信息

化学式

Pa3ReSi7

6.00 · 27.3%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.1473

eV/atom

形成能

-0.3779

eV/atom

校正后总能量

-166.1253

原始总能量

-166.1253

电子结构

间接带隙

0.0000

直接带隙

0.0305

费米能级态密度

19.4132

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C7_177_spg63

分解产物

Pa2Re3Si5 Re4Si7 PaSi2

计算时间

2023-08-12 21:48:50.504834

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: agm005992126).

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 agm005992126
data_agm005992126
_cell_length_a     3.98166
_cell_length_b     9.67736
_cell_length_c     10.55224
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.87168
_cell_volume       397.90150
_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
  Pa1 Pa 0.11151 0.22302 0.44518 1.00000
  Pa2 Pa 0.88849 0.77698 0.55482 1.00000
  Pa3 Pa 0.22878 0.45755 0.75000 1.00000
  Pa4 Pa 0.77122 0.54245 0.25000 1.00000
  Pa5 Pa 0.11151 0.22302 0.05482 1.00000
  Pa6 Pa 0.88849 0.77698 0.94518 1.00000
  Re1 Re 0.94514 0.89027 0.25000 1.00000
  Re2 Re 0.05486 0.10973 0.75000 1.00000
  Si1 Si 0.38001 0.76002 0.75000 1.00000
  Si2 Si 0.61999 0.23998 0.25000 1.00000
  Si3 Si 0.50287 0.00574 0.37803 1.00000
  Si4 Si 0.49713 0.99426 0.62197 1.00000
  Si5 Si 0.49713 0.99426 0.87803 1.00000
  Si6 Si 0.50287 0.00574 0.12197 1.00000
  Si7 Si 0.37745 0.75490 0.35863 1.00000
  Si8 Si 0.62255 0.24510 0.64137 1.00000
  Si9 Si 0.27187 0.54373 0.46248 1.00000
  Si10 Si 0.72813 0.45627 0.53752 1.00000
  Si11 Si 0.72813 0.45627 0.96248 1.00000
  Si12 Si 0.27187 0.54373 0.03752 1.00000
  Si13 Si 0.37745 0.75490 0.14137 1.00000
  Si14 Si 0.62255 0.24510 0.85863 1.00000

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