Ce6NiOs3

Alexandria ALEX

Alex-ID: agm003578747 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Ce6NiOs3

Alex-ID

agm003578747

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

496.81

Å³

晶胞参数 a

6.8214

晶胞参数 b

7.3520

晶胞参数 c

9.9067

α 角

90.00

β 角

90.58

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ce6NiOs3

12.00 · 60.0%

2.00 · 10.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.1239

eV/atom

形成能

-0.1145

eV/atom

校正后总能量

-152.4437

原始总能量

-152.4437

电子结构

间接带隙

0.0000

直接带隙

0.0019

费米能级态密度

44.0590

总磁矩

4.3233

μB

其他信息

原型 ID

AB3C6_308_spg14

分解产物

Ce4Os3 Ce7Os3 CeNi

计算时间

2022-04-26 01:40:51.561321

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: agm003578747).

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 agm003578747
data_agm003578747
_cell_length_a     6.82143
_cell_length_b     7.35204
_cell_length_c     9.90667
_cell_angle_alpha  90.00000
_cell_angle_beta   90.57617
_cell_angle_gamma  90.00000
_cell_volume       496.80811
_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 0.67222 0.17348 0.92657 1.00000
  Ce2 Ce 0.66929 0.17252 0.57193 1.00000
  Ce3 Ce 0.68572 0.42453 0.25110 1.00000
  Ce4 Ce 0.31428 0.57547 0.74890 1.00000
  Ce5 Ce 0.33071 0.82748 0.42807 1.00000
  Ce6 Ce 0.32778 0.82652 0.07343 1.00000
  Ce7 Ce 0.17222 0.32652 0.42657 1.00000
  Ce8 Ce 0.16929 0.32748 0.07193 1.00000
  Ce9 Ce 0.18572 0.07547 0.75110 1.00000
  Ce10 Ce 0.81428 0.92453 0.24890 1.00000
  Ce11 Ce 0.83071 0.67252 0.92807 1.00000
  Ce12 Ce 0.82778 0.67348 0.57343 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.52299 0.89053 0.74875 1.00000
  Os2 Os 0.50000 0.50000 0.00000 1.00000
  Os3 Os 0.47701 0.10947 0.25125 1.00000
  Os4 Os 0.02299 0.60947 0.24875 1.00000
  Os5 Os 0.00000 0.00000 0.50000 1.00000
  Os6 Os 0.97701 0.39053 0.75125 1.00000

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