Pa2Mn3Si5

Alexandria ALEX

Alex-ID: agm005608378 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Pa2Mn3Si5

Alex-ID

agm005608378

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

305.13

Å³

晶胞参数 a

5.4305

晶胞参数 b

8.0618

晶胞参数 c

8.0618

α 角

71.95

β 角

70.32

γ 角

70.32

组成

元素组成（原子分数）

组成信息

化学式

Pa2Mn3Si5

4.00 · 20.0%

6.00 · 30.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5995

eV/atom

校正后总能量

-159.2329

原始总能量

-159.2329

电子结构

间接带隙

0.0000

直接带隙

0.0018

费米能级态密度

14.2883

总磁矩

1.4561

μB

其他信息

原型 ID

A2B3C5_62_spg72

分解产物

Pa2Mn3Si5

计算时间

2023-06-25 09:54:55.940438

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: agm005608378).

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 agm005608378
data_agm005608378
_cell_length_a     5.43045
_cell_length_b     8.06180
_cell_length_c     8.06180
_cell_angle_alpha  71.95401
_cell_angle_beta   70.31788
_cell_angle_gamma  70.31788
_cell_volume       305.13359
_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 0.13816 0.59039 0.13330 1.00000
  Pa2 Pa 0.63816 0.13330 0.59039 1.00000
  Pa3 Pa 0.86184 0.40961 0.86670 1.00000
  Pa4 Pa 0.36184 0.86670 0.40961 1.00000
  Mn1 Mn 0.35274 0.55206 0.74246 1.00000
  Mn2 Mn 0.85274 0.74246 0.55206 1.00000
  Mn3 Mn 0.64726 0.44794 0.25754 1.00000
  Mn4 Mn 0.14726 0.25754 0.44794 1.00000
  Mn5 Mn 0.25000 0.00000 0.00000 1.00000
  Mn6 Mn 0.75000 0.00000 0.00000 1.00000
  Si1 Si 0.40458 0.26493 0.92592 1.00000
  Si2 Si 0.90458 0.92592 0.26493 1.00000
  Si3 Si 0.59542 0.73507 0.07408 1.00000
  Si4 Si 0.09542 0.07408 0.73507 1.00000
  Si5 Si 0.45884 0.79116 0.79116 1.00000
  Si6 Si 0.54116 0.20884 0.20884 1.00000
  Si7 Si 0.75000 0.50000 0.50000 1.00000
  Si8 Si 0.25000 0.50000 0.50000 1.00000
  Si9 Si 0.04116 0.20884 0.20884 1.00000
  Si10 Si 0.95884 0.79116 0.79116 1.00000

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