导航

HEAS Data Platform · 材料科学计算数据库

Ce6Co6As17

Alexandria ALEX

Alex-ID: agm008226366 · 空间群: I-43m (#217)

Alexandria Database API

基础信息

化学式
Ce6Co6As17
Alex-ID
agm008226366
元素数
3
位点数
29
空间群
I-43m (#217)
晶系
cubic
体积
570.96
ų
晶胞参数 a
9.0520
Å
晶胞参数 b
9.0520
Å
晶胞参数 c
9.0520
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Ce6Co6As17
Ce
6.00 · 20.7%
Co
6.00 · 20.7%
As
17.00 · 58.6%

能量与稳定性

凸包上方能量
0.1535
eV/atom
形成能
-0.6264
eV/atom
校正后总能量
-175.5526
eV
原始总能量
-175.5526
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
32.0711
总磁矩
2.4904
μB

其他信息

原型 ID

A6B6C17_1_spg217

分解产物

Ce3As4 Ce(CoAs)2 CoAs2

计算时间

2024-06-24 11:20:42.873499

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: agm008226366).

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 agm008226366
data_agm008226366
_cell_length_a     9.05197
_cell_length_b     9.05197
_cell_length_c     9.05197
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       570.96232
_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 0.29821 0.29821 0.00000 1.00000
  Ce2 Ce 0.70179 0.00000 0.70179 1.00000
  Ce3 Ce 0.29821 0.00000 0.29821 1.00000
  Ce4 Ce 0.00000 0.70179 0.70179 1.00000
  Ce5 Ce 0.00000 0.29821 0.29821 1.00000
  Ce6 Ce 0.70179 0.70179 0.00000 1.00000
  Co1 Co 0.75000 0.25000 0.50000 1.00000
  Co2 Co 0.25000 0.50000 0.75000 1.00000
  Co3 Co 0.75000 0.50000 0.25000 1.00000
  Co4 Co 0.50000 0.75000 0.25000 1.00000
  Co5 Co 0.50000 0.25000 0.75000 1.00000
  Co6 Co 0.25000 0.75000 0.50000 1.00000
  As1 As 0.40316 0.76714 0.76714 1.00000
  As2 As 0.00000 0.63602 0.23286 1.00000
  As3 As 0.00000 0.23286 0.63602 1.00000
  As4 As 0.36398 0.36398 0.59684 1.00000
  As5 As 0.23286 0.63602 0.00000 1.00000
  As6 As 0.23286 0.00000 0.63602 1.00000
  As7 As 0.36398 0.59684 0.36398 1.00000
  As8 As 0.76714 0.40316 0.76714 1.00000
  As9 As 0.76714 0.76714 0.40316 1.00000
  As10 As 0.63602 0.23286 0.00000 1.00000
  As11 As 0.63602 0.00000 0.23286 1.00000
  As12 As 0.59684 0.36398 0.36398 1.00000
  As13 As 0.38057 0.00000 0.00000 1.00000
  As14 As 0.00000 0.38057 0.00000 1.00000
  As15 As 0.00000 0.00000 0.38057 1.00000
  As16 As 0.61943 0.61943 0.61943 1.00000
  As17 As 0.00000 0.00000 0.00000 1.00000
获取直接链接