Ac3PmGe7

Alexandria ALEX

Alex-ID: agm005990697 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Ac3PmGe7

Alex-ID

agm005990697

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

584.47

Å³

晶胞参数 a

4.5603

晶胞参数 b

10.7933

晶胞参数 c

12.1486

α 角

90.00

β 角

90.00

γ 角

102.20

组成

元素组成（原子分数）

组成信息

化学式

Ac3PmGe7

6.00 · 27.3%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0714

eV/atom

形成能

-0.6182

eV/atom

校正后总能量

-112.3962

原始总能量

-112.3961

电子结构

间接带隙

0.0000

直接带隙

0.0156

费米能级态密度

11.4270

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C7_168_spg63

分解产物

Pm3Ge5 Ac3Ge5 AcGe2

计算时间

2023-08-12 01:12:17.765115

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: agm005990697).

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 agm005990697
data_agm005990697
_cell_length_a     4.56033
_cell_length_b     10.79328
_cell_length_c     12.14855
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.19607
_cell_volume       584.46672
_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
  Ac1 Ac 0.10831 0.21661 0.44629 1.00000
  Ac2 Ac 0.89169 0.78339 0.55371 1.00000
  Ac3 Ac 0.24042 0.48083 0.75000 1.00000
  Ac4 Ac 0.75958 0.51917 0.25000 1.00000
  Ac5 Ac 0.10831 0.21661 0.05371 1.00000
  Ac6 Ac 0.89169 0.78339 0.94629 1.00000
  Pm1 Pm 0.95342 0.90684 0.25000 1.00000
  Pm2 Pm 0.04658 0.09316 0.75000 1.00000
  Ge1 Ge 0.39917 0.79835 0.75000 1.00000
  Ge2 Ge 0.60083 0.20165 0.25000 1.00000
  Ge3 Ge 0.49819 0.99639 0.39323 1.00000
  Ge4 Ge 0.50181 0.00361 0.60677 1.00000
  Ge5 Ge 0.50181 0.00361 0.89323 1.00000
  Ge6 Ge 0.49819 0.99639 0.10677 1.00000
  Ge7 Ge 0.36961 0.73921 0.35800 1.00000
  Ge8 Ge 0.63039 0.26079 0.64200 1.00000
  Ge9 Ge 0.26342 0.52683 0.45751 1.00000
  Ge10 Ge 0.73658 0.47317 0.54249 1.00000
  Ge11 Ge 0.73658 0.47317 0.95751 1.00000
  Ge12 Ge 0.26342 0.52683 0.04249 1.00000
  Ge13 Ge 0.36961 0.73921 0.14200 1.00000
  Ge14 Ge 0.63039 0.26079 0.85800 1.00000

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