Ac3(ScGe2)2

Alexandria ALEX

Alex-ID: agm005687213 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ac3(ScGe2)2

Alex-ID

agm005687213

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

255.28

Å³

晶胞参数 a

4.8044

晶胞参数 b

6.8599

晶胞参数 c

8.4106

α 角

105.37

β 角

106.60

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ac3(ScGe2)2

3.00 · 33.3%

2.00 · 22.2%

4.00 · 44.4%

能量与稳定性

凸包上方能量

0.0628

eV/atom

形成能

-0.7039

eV/atom

校正后总能量

-49.7931

原始总能量

-49.7931

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.0270

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C4_360_spg12

分解产物

Ac2Sc3Ge4 Ac4Ge3 AcGe

计算时间

2023-06-28 04:01:28.590491

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: agm005687213).

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 agm005687213
data_agm005687213
_cell_length_a     4.80439
_cell_length_b     6.85995
_cell_length_c     8.41061
_cell_angle_alpha  105.37258
_cell_angle_beta   106.59686
_cell_angle_gamma  89.99949
_cell_volume       255.28173
_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 0.13522 0.57268 0.27043 1.00000
  Ac2 Ac 0.86478 0.42732 0.72957 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.66470 0.02739 0.32938 1.00000
  Sc2 Sc 0.33530 0.97261 0.67062 1.00000
  Ge1 Ge 0.50499 0.69633 0.00997 1.00000
  Ge2 Ge 0.21853 0.19708 0.43704 1.00000
  Ge3 Ge 0.49501 0.30367 0.99003 1.00000
  Ge4 Ge 0.78147 0.80292 0.56296 1.00000

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