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Pa3(MnGe)4

Alexandria ALEX

Alex-ID: agm009353417 · 空间群: Immm (#71)

基础信息

化学式
Pa3(MnGe)4
Alex-ID
agm009353417
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
193.01
ų
晶胞参数 a
7.9701
Å
晶胞参数 b
7.9701
Å
晶胞参数 c
7.9701
Å
α 角
149.98
°
β 角
129.81
°
γ 角
59.59
°

组成

元素组成(原子分数)
组成信息
化学式
Pa3(MnGe)4
Pa
3.00 · 27.3%
Mn
4.00 · 36.4%
Ge
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0606
eV/atom
形成能
-0.3669
eV/atom
校正后总能量
-87.6801
eV
原始总能量
-87.6801
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0030
eV
费米能级态密度
10.7458
总磁矩
7.6212
μB

其他信息

原型 ID

A3B4C4_23_spg71

分解产物

Pa(MnGe)6 PaMnGe

计算时间

2024-05-04 13:23:36.636547

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: agm009353417).

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 agm009353417
data_agm009353417
_cell_length_a     7.97009
_cell_length_b     7.97009
_cell_length_c     7.97009
_cell_angle_alpha  149.98183
_cell_angle_beta   129.81376
_cell_angle_gamma  59.59155
_cell_volume       193.01143
_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 0.36707 0.86707 0.50000 1.00000
  Pa2 Pa 0.63293 0.13293 0.50000 1.00000
  Pa3 Pa 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.97891 0.67745 0.30146 1.00000
  Mn2 Mn 0.62401 0.32255 0.30146 1.00000
  Mn3 Mn 0.02109 0.32255 0.69854 1.00000
  Mn4 Mn 0.37599 0.67745 0.69854 1.00000
  Ge1 Ge 0.78839 0.78839 0.00000 1.00000
  Ge2 Ge 0.21161 0.21161 0.00000 1.00000
  Ge3 Ge 0.30267 0.50000 0.80267 1.00000
  Ge4 Ge 0.69733 0.50000 0.19733 1.00000
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