Ac3AgRu

Alexandria ALEX

Alex-ID: agm005754632 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Ac3AgRu

Alex-ID

agm005754632

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

674.22

Å³

晶胞参数 a

4.4355

晶胞参数 b

9.5538

晶胞参数 c

15.9106

α 角

90.00

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

Ac3AgRu

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.2338

eV/atom

校正后总能量

-102.4846

原始总能量

-102.4846

电子结构

间接带隙

0.0000

直接带隙

0.0135

费米能级态密度

15.0393

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_4790_spg62

分解产物

Ac3AgRu

计算时间

2023-07-05 16:22:00.182360

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: agm005754632).

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 agm005754632
data_agm005754632
_cell_length_a     4.43549
_cell_length_b     9.55380
_cell_length_c     15.91062
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       674.22465
_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 0.75000 0.17557 0.29927 1.00000
  Ac2 Ac 0.25000 0.65856 0.97100 1.00000
  Ac3 Ac 0.25000 0.00154 0.10773 1.00000
  Ac4 Ac 0.25000 0.50154 0.39227 1.00000
  Ac5 Ac 0.25000 0.15856 0.52900 1.00000
  Ac6 Ac 0.75000 0.49846 0.60773 1.00000
  Ac7 Ac 0.25000 0.32443 0.79927 1.00000
  Ac8 Ac 0.75000 0.99846 0.89227 1.00000
  Ac9 Ac 0.75000 0.34144 0.02900 1.00000
  Ac10 Ac 0.75000 0.67557 0.20073 1.00000
  Ac11 Ac 0.75000 0.84144 0.47100 1.00000
  Ac12 Ac 0.25000 0.82443 0.70073 1.00000
  Ag1 Ag 0.25000 0.89462 0.31371 1.00000
  Ag2 Ag 0.75000 0.10538 0.68629 1.00000
  Ag3 Ag 0.75000 0.60538 0.81371 1.00000
  Ag4 Ag 0.25000 0.39462 0.18629 1.00000
  Ru1 Ru 0.25000 0.69096 0.54764 1.00000
  Ru2 Ru 0.75000 0.30904 0.45236 1.00000
  Ru3 Ru 0.75000 0.80904 0.04764 1.00000
  Ru4 Ru 0.25000 0.19096 0.95236 1.00000

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