OsRh2(NCl)10

Alexandria ALEX

Alex-ID: agm005226036 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

OsRh2(NCl)10

Alex-ID

agm005226036

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

613.02

Å³

晶胞参数 a

7.6496

晶胞参数 b

7.6496

晶胞参数 c

10.9308

α 角

86.52

β 角

86.52

γ 角

73.98

组成

元素组成（原子分数）

组成信息

化学式

OsRh2(NCl)10

1.00 · 4.3%

2.00 · 8.7%

10.00 · 43.5%

能量与稳定性

凸包上方能量

1.3146

eV/atom

形成能

0.7155

eV/atom

校正后总能量

-101.5399

原始总能量

-101.5399

电子结构

间接带隙

0.0117

直接带隙

0.0246

费米能级态密度

10.1874

总磁矩

2.5629

μB

其他信息

原型 ID

AB2C10D10_18_spg12

分解产物

N2Cl RhCl3 Os N2

计算时间

2023-05-09 19:08:04.794954

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: agm005226036).

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 agm005226036
data_agm005226036
_cell_length_a     7.64964
_cell_length_b     7.64964
_cell_length_c     10.93082
_cell_angle_alpha  86.52198
_cell_angle_beta   86.52198
_cell_angle_gamma  73.98054
_cell_volume       613.02472
_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
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.64883 0.64883 0.34491 1.00000
  Rh2 Rh 0.35117 0.35117 0.65509 1.00000
  N1 N 0.79083 0.42892 0.44380 1.00000
  N2 N 0.42892 0.79083 0.44380 1.00000
  N3 N 0.20917 0.57108 0.55620 1.00000
  N4 N 0.57108 0.20917 0.55620 1.00000
  N5 N 0.86401 0.59049 0.21323 1.00000
  N6 N 0.59049 0.86401 0.21323 1.00000
  N7 N 0.13599 0.40951 0.78677 1.00000
  N8 N 0.40951 0.13599 0.78677 1.00000
  N9 N 0.50442 0.50442 0.28904 1.00000
  N10 N 0.49558 0.49558 0.71096 1.00000
  Cl1 Cl 0.80604 0.80604 0.49728 1.00000
  Cl2 Cl 0.19396 0.19396 0.50272 1.00000
  Cl3 Cl 0.02263 0.02263 0.28712 1.00000
  Cl4 Cl 0.97737 0.97737 0.71288 1.00000
  Cl5 Cl 0.74114 0.25886 0.50000 1.00000
  Cl6 Cl 0.25886 0.74114 0.50000 1.00000
  Cl7 Cl 0.77429 0.77429 0.14072 1.00000
  Cl8 Cl 0.22571 0.22571 0.85928 1.00000
  Cl9 Cl 0.48684 0.48684 0.14061 1.00000
  Cl10 Cl 0.51316 0.51316 0.85939 1.00000

获取直接链接