Ac2HRuO6

Alexandria ALEX

Alex-ID: agm004965663 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Ac2HRuO6

Alex-ID

agm004965663

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

290.62

Å³

晶胞参数 a

6.7577

晶胞参数 b

8.8263

晶胞参数 c

5.0361

α 角

90.00

β 角

75.35

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ac2HRuO6

4.00 · 20.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0413

eV/atom

形成能

-2.6219

eV/atom

校正后总能量

-153.4014

原始总能量

-144.9739

电子结构

间接带隙

0.2867

直接带隙

0.3284

费米能级态密度

-0.1503

总磁矩

6.0188

μB

其他信息

原型 ID

ABC2D6_1351_spg14

分解产物

Ac2RuO6 Ac5(RuO6)2 Ac(HO)3 Ac4Ru6O19

计算时间

2022-07-23 18:39:25.832335

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: agm004965663).

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 agm004965663
data_agm004965663
_cell_length_a     6.75767
_cell_length_b     8.82633
_cell_length_c     5.03607
_cell_angle_alpha  90.00000
_cell_angle_beta   75.35298
_cell_angle_gamma  90.00000
_cell_volume       290.61668
_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 0.88380 0.81121 0.20884 1.00000
  Ac2 Ac 0.61620 0.31121 0.29116 1.00000
  Ac3 Ac 0.38380 0.68879 0.70884 1.00000
  Ac4 Ac 0.11620 0.18879 0.79116 1.00000
  H1 H 0.00000 0.50000 0.00000 1.00000
  H2 H 0.50000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
  O1 O 0.88872 0.43044 0.88793 1.00000
  O2 O 0.77767 0.06042 0.03304 1.00000
  O3 O 0.96402 0.28946 0.38179 1.00000
  O4 O 0.53598 0.78946 0.11821 1.00000
  O5 O 0.72233 0.56042 0.46696 1.00000
  O6 O 0.61128 0.93044 0.61207 1.00000
  O7 O 0.38872 0.06956 0.38793 1.00000
  O8 O 0.27767 0.43958 0.53304 1.00000
  O9 O 0.46402 0.21054 0.88179 1.00000
  O10 O 0.22233 0.93958 0.96696 1.00000
  O11 O 0.03598 0.71054 0.61821 1.00000
  O12 O 0.11128 0.56956 0.11207 1.00000

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