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Ac8Ru3I3Br

Alexandria ALEX

Alex-ID: agm004684368 · 空间群: R-3m (#166)

基础信息

化学式
Ac8Ru3I3Br
Alex-ID
agm004684368
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
580.16
ų
晶胞参数 a
9.0000
Å
晶胞参数 b
9.0018
Å
晶胞参数 c
9.7667
Å
α 角
117.43
°
β 角
89.99
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ac8Ru3I3Br
Ac
8.00 · 53.3%
Ru
3.00 · 20.0%
I
3.00 · 20.0%
Br
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0897
eV/atom
形成能
-0.6686
eV/atom
校正后总能量
-77.0477
eV
原始总能量
-77.0477
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
10.7805
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

Ac3Ru Ac3RuBr3 Ac3RuI3 Ac2Ru

计算时间

2022-07-01 14:00:55.472171

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: agm004684368).

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 agm004684368
data_agm004684368
_cell_length_a     8.99997
_cell_length_b     9.00175
_cell_length_c     9.76668
_cell_angle_alpha  117.43435
_cell_angle_beta   89.99387
_cell_angle_gamma  120.01113
_cell_volume       580.15999
_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 0.26946 0.53901 0.30878 1.00000
  Ac2 Ac 0.73054 0.46099 0.69122 1.00000
  Ac3 Ac 0.75126 0.50250 0.30483 1.00000
  Ac4 Ac 0.24874 0.49750 0.69517 1.00000
  Ac5 Ac 0.75098 0.05321 0.30446 1.00000
  Ac6 Ac 0.24902 0.94679 0.69554 1.00000
  Ac7 Ac 0.30223 0.05320 0.30441 1.00000
  Ac8 Ac 0.69777 0.94680 0.69559 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  Ru3 Ru 0.00000 0.50000 0.50000 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.00000 0.50000 0.00000 1.00000
  I3 I 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.00000 0.00000 0.50000 1.00000
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