Pm2Mn12Ge7

Alexandria ALEX

Alex-ID: agm005659411 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式

Pm2Mn12Ge7

Alex-ID

agm005659411

元素数

位点数

空间群

P-6 (#174)

晶系

hexagonal

体积

315.87

Å³

晶胞参数 a

3.6885

晶胞参数 b

9.9440

晶胞参数 c

9.9440

α 角

120.00

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

Pm2Mn12Ge7

2.00 · 9.5%

12.00 · 57.1%

7.00 · 33.3%

能量与稳定性

凸包上方能量

0.0764

eV/atom

形成能

-0.2052

eV/atom

校正后总能量

-156.1660

原始总能量

-156.1660

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

14.8488

总磁矩

26.2738

μB

其他信息

原型 ID

A2B7C12_1_spg174

分解产物

Mn3Ge Pm(MnGe)2 Pm(MnGe)6

计算时间

2023-06-21 08:14:08.469381

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: agm005659411).

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 agm005659411
data_agm005659411
_cell_length_a     3.68855
_cell_length_b     9.94401
_cell_length_c     9.94401
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.87079
_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
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.66667 0.33333 1.00000
  Mn1 Mn 0.50000 0.90613 0.62002 1.00000
  Mn2 Mn 0.50000 0.71389 0.09387 1.00000
  Mn3 Mn 0.50000 0.37998 0.28611 1.00000
  Mn4 Mn 0.50000 0.23882 0.79731 1.00000
  Mn5 Mn 0.50000 0.55849 0.76118 1.00000
  Mn6 Mn 0.50000 0.20269 0.44151 1.00000
  Mn7 Mn 0.00000 0.05382 0.54736 1.00000
  Mn8 Mn 0.00000 0.49354 0.94618 1.00000
  Mn9 Mn 0.00000 0.45264 0.50646 1.00000
  Mn10 Mn 0.00000 0.76794 0.71139 1.00000
  Mn11 Mn 0.00000 0.94344 0.23206 1.00000
  Mn12 Mn 0.00000 0.28861 0.05656 1.00000
  Ge1 Ge 0.00000 0.33333 0.66667 1.00000
  Ge2 Ge 0.00000 0.05407 0.79494 1.00000
  Ge3 Ge 0.00000 0.74087 0.94593 1.00000
  Ge4 Ge 0.00000 0.20506 0.25913 1.00000
  Ge5 Ge 0.50000 0.62596 0.54240 1.00000
  Ge6 Ge 0.50000 0.91643 0.37404 1.00000
  Ge7 Ge 0.50000 0.45760 0.08357 1.00000

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