导航

HEAS Data Platform · 材料科学计算数据库

Ac3RuICl

Alexandria ALEX

Alex-ID: agm005032467 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
Ac3RuICl
Alex-ID
agm005032467
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
458.18
ų
晶胞参数 a
4.3613
Å
晶胞参数 b
10.2311
Å
晶胞参数 c
10.3117
Å
α 角
95.27
°
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
Ac3RuICl
Ac
6.00 · 50.0%
Ru
2.00 · 16.7%
I
2.00 · 16.7%
Cl
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0524
eV/atom
形成能
-1.0767
eV/atom
校正后总能量
-61.7305
eV
原始总能量
-61.7305
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0047
eV
费米能级态密度
4.8531
总磁矩
1.2129
μB

其他信息

原型 ID

ABCD3_375_spg11

分解产物

Ac6Ru2I3Cl Ac3Ru Ac2Ru AcCl3

计算时间

2022-07-05 15:25:33.619149

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: agm005032467).

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 agm005032467
data_agm005032467
_cell_length_a     4.36133
_cell_length_b     10.23109
_cell_length_c     10.31167
_cell_angle_alpha  95.26821
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       458.17534
_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 0.25000 0.65900 0.42709 1.00000
  Ac2 Ac 0.75000 0.81978 0.14571 1.00000
  Ac3 Ac 0.75000 0.42455 0.14556 1.00000
  Ac4 Ac 0.75000 0.34100 0.57291 1.00000
  Ac5 Ac 0.25000 0.57545 0.85444 1.00000
  Ac6 Ac 0.25000 0.18022 0.85429 1.00000
  Ru1 Ru 0.25000 0.62507 0.15430 1.00000
  Ru2 Ru 0.75000 0.37493 0.84570 1.00000
  I1 I 0.75000 0.88608 0.82425 1.00000
  I2 I 0.25000 0.11392 0.17575 1.00000
  Cl1 Cl 0.25000 0.13373 0.56461 1.00000
  Cl2 Cl 0.75000 0.86627 0.43539 1.00000
获取直接链接