Ac2H7Ru2

Alexandria ALEX

Alex-ID: agm003326151 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Ac2H7Ru2

Alex-ID

agm003326151

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

122.29

Å³

晶胞参数 a

3.5968

晶胞参数 b

6.0145

晶胞参数 c

6.0145

α 角

109.96

β 角

89.98

γ 角

89.98

组成

元素组成（原子分数）

组成信息

化学式

Ac2H7Ru2

2.00 · 18.2%

7.00 · 63.6%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.2264

eV/atom

形成能

-0.2993

eV/atom

校正后总能量

-52.7389

原始总能量

-52.7389

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.4408

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C7_416_spg65

分解产物

AcH4Ru AcH3 Ru

计算时间

2022-01-22 09:20:21.507782

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: agm003326151).

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 agm003326151
data_agm003326151
_cell_length_a     3.59679
_cell_length_b     6.01449
_cell_length_c     6.01449
_cell_angle_alpha  109.96171
_cell_angle_beta   89.97758
_cell_angle_gamma  89.97758
_cell_volume       122.29364
_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 0.50000 0.22418 0.77582 1.00000
  Ac2 Ac 0.50000 0.77582 0.22418 1.00000
  H1 H 0.00017 0.89630 0.55498 1.00000
  H2 H 0.99983 0.44502 0.10370 1.00000
  H3 H 0.99983 0.10370 0.44502 1.00000
  H4 H 0.00017 0.55498 0.89630 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  H6 H 0.75152 0.50030 0.50030 1.00000
  H7 H 0.24848 0.49970 0.49970 1.00000
  Ru1 Ru 0.99972 0.27249 0.27249 1.00000
  Ru2 Ru 0.00028 0.72751 0.72751 1.00000

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