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Pa3Mn7Ru2

Alexandria ALEX

Alex-ID: agm024707478 · 空间群: R-3m (#166)

基础信息

化学式
Pa3Mn7Ru2
Alex-ID
agm024707478
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
185.33
ų
晶胞参数 a
5.0013
Å
晶胞参数 b
5.0013
Å
晶胞参数 c
9.0297
Å
α 角
73.94
°
β 角
106.06
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
Pa3Mn7Ru2
Pa
3.00 · 25.0%
Mn
7.00 · 58.3%
Ru
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1460
eV/atom
形成能
-0.0769
eV/atom
校正后总能量
-112.1570
eV
原始总能量
-112.1570
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0032
eV
费米能级态密度
17.4229
总磁矩
11.2246
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

PaMn2 Mn PaRu

计算时间

2025-05-17 02:15:14

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: agm024707478).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm024707478
data_agm024707478
_cell_length_a     5.00126
_cell_length_b     5.00126
_cell_length_c     9.02972
_cell_angle_alpha  73.94264
_cell_angle_beta   106.05736
_cell_angle_gamma  120.01129
_cell_volume       185.33304
_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 0.00000 0.00000 1.00000
  Pa2 Pa 0.85809 0.14191 0.57440 1.00000
  Pa3 Pa 0.14191 0.85809 0.42560 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.41471 0.08578 0.74379 1.00000
  Mn3 Mn 0.91422 0.58529 0.74379 1.00000
  Mn4 Mn 0.41465 0.58535 0.74353 1.00000
  Mn5 Mn 0.58529 0.91422 0.25621 1.00000
  Mn6 Mn 0.58535 0.41465 0.25647 1.00000
  Mn7 Mn 0.08578 0.41471 0.25621 1.00000
  Ru1 Ru 0.66644 0.33356 0.00082 1.00000
  Ru2 Ru 0.33356 0.66644 0.99918 1.00000
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