Pa3Fe2Si3

Alexandria ALEX

Alex-ID: agm005575486 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Pa3Fe2Si3

Alex-ID

agm005575486

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

572.22

Å³

晶胞参数 a

5.7327

晶胞参数 b

7.1343

晶胞参数 c

13.9911

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

Pa3Fe2Si3

12.00 · 37.5%

8.00 · 25.0%

12.00 · 37.5%

能量与稳定性

凸包上方能量

0.0644

eV/atom

形成能

-0.5455

eV/atom

校正后总能量

-264.2187

原始总能量

-264.2187

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

38.6464

总磁矩

-0.0001

μB

其他信息

原型 ID

A2B3C3_199_spg62

分解产物

Pa2FeSi3 Pa3Si2 PaFeSi

计算时间

2023-06-06 11:10:04.666619

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: agm005575486).

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 agm005575486
data_agm005575486
_cell_length_a     5.73270
_cell_length_b     7.13433
_cell_length_c     13.99109
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       572.22138
_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 0.11372 0.48461 0.39085 1.00000
  Pa2 Pa 0.61372 0.01539 0.60915 1.00000
  Pa3 Pa 0.88628 0.51539 0.89085 1.00000
  Pa4 Pa 0.38628 0.98461 0.10915 1.00000
  Pa5 Pa 0.88628 0.51539 0.60915 1.00000
  Pa6 Pa 0.38628 0.98461 0.39085 1.00000
  Pa7 Pa 0.11372 0.48461 0.10915 1.00000
  Pa8 Pa 0.61372 0.01539 0.89085 1.00000
  Pa9 Pa 0.62547 0.33082 0.25000 1.00000
  Pa10 Pa 0.12547 0.16918 0.75000 1.00000
  Pa11 Pa 0.37453 0.66918 0.75000 1.00000
  Pa12 Pa 0.87453 0.83082 0.25000 1.00000
  Fe1 Fe 0.89085 0.16374 0.39893 1.00000
  Fe2 Fe 0.39085 0.33626 0.60107 1.00000
  Fe3 Fe 0.10915 0.83626 0.89893 1.00000
  Fe4 Fe 0.60915 0.66374 0.10107 1.00000
  Fe5 Fe 0.10915 0.83626 0.60107 1.00000
  Fe6 Fe 0.60915 0.66374 0.39893 1.00000
  Fe7 Fe 0.89085 0.16374 0.10107 1.00000
  Fe8 Fe 0.39085 0.33626 0.89893 1.00000
  Si1 Si 0.10800 0.18962 0.25000 1.00000
  Si2 Si 0.60800 0.31038 0.75000 1.00000
  Si3 Si 0.89200 0.81038 0.75000 1.00000
  Si4 Si 0.39200 0.68962 0.25000 1.00000
  Si5 Si 0.58902 0.34937 0.45594 1.00000
  Si6 Si 0.08902 0.15063 0.54406 1.00000
  Si7 Si 0.41098 0.65063 0.95594 1.00000
  Si8 Si 0.91098 0.84937 0.04406 1.00000
  Si9 Si 0.41098 0.65063 0.54406 1.00000
  Si10 Si 0.91098 0.84937 0.45594 1.00000
  Si11 Si 0.58902 0.34937 0.04406 1.00000
  Si12 Si 0.08902 0.15063 0.95594 1.00000

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