Ce3(Co4B3)2

Alexandria ALEX

Alex-ID: agm008197685 · 空间群: Fmmm (#69)

Alexandria Database API

基础信息

化学式

Ce3(Co4B3)2

Alex-ID

agm008197685

元素数

位点数

空间群

Fmmm (#69)

晶系

orthorhombic

体积

193.49

Å³

晶胞参数 a

9.6097

晶胞参数 b

8.8706

晶胞参数 c

5.1524

α 角

81.89

β 角

66.05

γ 角

32.06

组成

元素组成（原子分数）

组成信息

化学式

Ce3(Co4B3)2

3.00 · 17.6%

8.00 · 47.1%

6.00 · 35.3%

能量与稳定性

凸包上方能量

0.0175

eV/atom

形成能

-0.4666

eV/atom

校正后总能量

-122.7894

原始总能量

-122.7894

电子结构

间接带隙

0.0000

直接带隙

0.0085

费米能级态密度

15.5187

总磁矩

1.0943

μB

其他信息

原型 ID

A3B6C8_0_spg69

分解产物

Ce2Co5B2 CeCo3B2 CeB4

计算时间

2024-03-10 02:39:09.780233

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: agm008197685).

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 agm008197685
data_agm008197685
_cell_length_a     9.60974
_cell_length_b     8.87064
_cell_length_c     5.15241
_cell_angle_alpha  81.89455
_cell_angle_beta   66.04528
_cell_angle_gamma  32.06016
_cell_volume       193.48544
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.17725 0.17725 0.82275 1.00000
  Ce3 Ce 0.82275 0.82275 0.17725 1.00000
  Co1 Co 0.41657 0.41657 0.58343 1.00000
  Co2 Co 0.58807 0.58807 0.91193 1.00000
  Co3 Co 0.08807 0.08807 0.41193 1.00000
  Co4 Co 0.91193 0.91193 0.58807 1.00000
  Co5 Co 0.58343 0.58343 0.41657 1.00000
  Co6 Co 0.25000 0.25000 0.25000 1.00000
  Co7 Co 0.41193 0.41193 0.08807 1.00000
  Co8 Co 0.75000 0.75000 0.75000 1.00000
  B1 B 0.82944 0.51290 0.48710 1.00000
  B2 B 0.17056 0.48710 0.51290 1.00000
  B3 B 0.48710 0.17056 0.82944 1.00000
  B4 B 0.67228 0.32772 0.67228 1.00000
  B5 B 0.51290 0.82944 0.17056 1.00000
  B6 B 0.32772 0.67228 0.32772 1.00000

获取直接链接