PaFe3Si2

Alexandria ALEX

Alex-ID: agm005806150 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

PaFe3Si2

Alex-ID

agm005806150

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

159.31

Å³

晶胞参数 a

3.9234

晶胞参数 b

6.6902

晶胞参数 c

7.2023

α 角

117.67

β 角

105.80

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

PaFe3Si2

2.00 · 16.7%

6.00 · 50.0%

4.00 · 33.3%

能量与稳定性

凸包上方能量

0.3430

eV/atom

形成能

-0.2303

eV/atom

校正后总能量

-94.2292

原始总能量

-94.2292

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.5209

总磁矩

-0.0001

μB

其他信息

原型 ID

AB2C3_856_spg65

分解产物

Pa2Fe14Si3 Fe3Si Pa(FeSi)2

计算时间

2023-08-29 21:55:07.858609

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: agm005806150).

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 agm005806150
data_agm005806150
_cell_length_a     3.92342
_cell_length_b     6.69017
_cell_length_c     7.20233
_cell_angle_alpha  117.67429
_cell_angle_beta   105.80492
_cell_angle_gamma  90.00001
_cell_volume       159.30801
_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 0.00000 0.50000 0.00000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.24999 0.00000 1.00000
  Fe2 Fe 0.50000 0.75001 0.00000 1.00000
  Fe3 Fe 0.17548 0.42547 0.35096 1.00000
  Fe4 Fe 0.82452 0.07451 0.64904 1.00000
  Fe5 Fe 0.82452 0.57453 0.64904 1.00000
  Fe6 Fe 0.17548 0.92549 0.35096 1.00000
  Si1 Si 0.68238 0.68233 0.36466 1.00000
  Si2 Si 0.31772 0.81766 0.63532 1.00000
  Si3 Si 0.68228 0.18234 0.36468 1.00000
  Si4 Si 0.31762 0.31767 0.63534 1.00000

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