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Os(NCl4)2

Alexandria ALEX

Alex-ID: agm006001908 · 空间群: C2/m (#12)

基础信息

化学式
Os(NCl4)2
Alex-ID
agm006001908
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
317.53
ų
晶胞参数 a
7.4870
Å
晶胞参数 b
12.2990
Å
晶胞参数 c
7.5632
Å
α 角
94.11
°
β 角
74.83
°
γ 角
34.00
°

组成

元素组成(原子分数)
组成信息
化学式
Os(NCl4)2
Os
1.00 · 9.1%
N
2.00 · 18.2%
Cl
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.2851
eV/atom
形成能
-0.4118
eV/atom
校正后总能量
-41.6953
eV
原始总能量
-41.6953
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
7.3385
总磁矩
2.1140
μB

其他信息

原型 ID

AB2C8_1953_spg12

分解产物

NCl OsCl6

计算时间

2023-09-28 15:52:14

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: agm006001908).

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 agm006001908
data_agm006001908
_cell_length_a     7.48699
_cell_length_b     12.29897
_cell_length_c     7.56318
_cell_angle_alpha  94.11345
_cell_angle_beta   74.83074
_cell_angle_gamma  33.99527
_cell_volume       317.53033
_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 0.00000 1.00000
  N1 N 0.74517 0.99848 0.15692 1.00000
  N2 N 0.25483 0.00152 0.84308 1.00000
  Cl1 Cl 0.49932 0.27948 0.95626 1.00000
  Cl2 Cl 0.01286 0.24401 0.89154 1.00000
  Cl3 Cl 0.65354 0.28485 0.32583 1.00000
  Cl4 Cl 0.34646 0.71515 0.67417 1.00000
  Cl5 Cl 0.98714 0.75599 0.10846 1.00000
  Cl6 Cl 0.50068 0.72052 0.04374 1.00000
  Cl7 Cl 0.26153 0.23958 0.35079 1.00000
  Cl8 Cl 0.73847 0.76042 0.64921 1.00000
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