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Ce6OsN2Cl3

Alexandria ALEX

Alex-ID: agm004621458 · 空间群: C2/m (#12)

基础信息

化学式
Ce6OsN2Cl3
Alex-ID
agm004621458
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
261.98
ų
晶胞参数 a
3.6909
Å
晶胞参数 b
8.4522
Å
晶胞参数 c
9.2483
Å
α 角
111.61
°
β 角
101.51
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce6OsN2Cl3
Ce
6.00 · 50.0%
Os
1.00 · 8.3%
N
2.00 · 16.7%
Cl
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0675
eV/atom
形成能
-1.4764
eV/atom
校正后总能量
-84.2158
eV
原始总能量
-84.2158
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0116
eV
费米能级态密度
24.2324
总磁矩
3.9368
μB

其他信息

原型 ID

AB2C3D6_196_spg12

分解产物

Ce4Os3 Ce7Os3 Ce2NCl Ce2NCl3

计算时间

2022-06-28 06:31:19.705846

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: agm004621458).

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 agm004621458
data_agm004621458
_cell_length_a     3.69091
_cell_length_b     8.45224
_cell_length_c     9.24831
_cell_angle_alpha  111.61457
_cell_angle_beta   101.51038
_cell_angle_gamma  90.00000
_cell_volume       261.97578
_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
  Ce1 Ce 0.33303 0.86073 0.66606 1.00000
  Ce2 Ce 0.68198 0.55804 0.36396 1.00000
  Ce3 Ce 0.66697 0.13927 0.33394 1.00000
  Ce4 Ce 0.02473 0.25094 0.04947 1.00000
  Ce5 Ce 0.97527 0.74906 0.95053 1.00000
  Ce6 Ce 0.31802 0.44196 0.63604 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  N1 N 0.82708 0.65406 0.65417 1.00000
  N2 N 0.17292 0.34594 0.34583 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.83776 0.16516 0.67553 1.00000
  Cl3 Cl 0.16224 0.83484 0.32447 1.00000
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