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Ac6HRu2Br3

Alexandria ALEX

Alex-ID: agm007753423 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ac6HRu2Br3
Alex-ID
agm007753423
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
384.76
ų
晶胞参数 a
11.0126
Å
晶胞参数 b
11.0126
Å
晶胞参数 c
9.6419
Å
α 角
60.61
°
β 角
60.61
°
γ 角
22.33
°

组成

元素组成（原子分数）
组成信息
化学式
Ac6HRu2Br3
Ac
6.00 · 50.0%
H
1.00 · 8.3%
Ru
2.00 · 16.7%
Br
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0314
eV/atom
形成能
-0.8555
eV/atom
校正后总能量
-61.7270
eV
原始总能量
-61.7270
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0259
eV
费米能级态密度
5.1701
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_251_spg12

分解产物

Ac3Ru Ac3RuBr3 AcH2 Ac2Ru

计算时间

2024-03-06 01:58:23.517941

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: agm007753423).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm007753423
data_agm007753423
_cell_length_a     11.01262
_cell_length_b     11.01262
_cell_length_c     9.64190
_cell_angle_alpha  60.60853
_cell_angle_beta   60.60853
_cell_angle_gamma  22.33386
_cell_volume       384.76056
_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 0.64670 0.64670 0.80973 1.00000
  Ac2 Ac 0.32008 0.32008 0.80701 1.00000
  Ac3 Ac 0.35330 0.35330 0.19027 1.00000
  Ac4 Ac 0.98975 0.98975 0.79886 1.00000
  Ac5 Ac 0.01025 0.01025 0.20114 1.00000
  Ac6 Ac 0.67992 0.67992 0.19299 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.15516 0.15516 0.00564 1.00000
  Ru2 Ru 0.84484 0.84484 0.99436 1.00000
  Br1 Br 0.50000 0.50000 0.50000 1.00000
  Br2 Br 0.17519 0.17519 0.48149 1.00000
  Br3 Br 0.82481 0.82481 0.51851 1.00000
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