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Ce8Ni4As

Alexandria ALEX

Alex-ID: agm097375166 · 空间群: P1 (#1)

基础信息

化学式
Ce8Ni4As
Alex-ID
agm097375166
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
284.78
ų
晶胞参数 a
4.0138
Å
晶胞参数 b
8.3154
Å
晶胞参数 c
9.5534
Å
α 角
63.32
°
β 角
91.66
°
γ 角
90.43
°

组成

元素组成(原子分数)
组成信息
化学式
Ce8Ni4As
Ce
8.00 · 61.5%
Ni
4.00 · 30.8%
As
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.1729
eV/atom
形成能
-0.2885
eV/atom
校正后总能量
-79.0061
eV
原始总能量
-79.0061
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
27.0506
总磁矩
-0.0001
μB

其他信息

原型 ID

AB4C8_640_spg1

分解产物

CeNi Ce CeAs

计算时间

2025-06-17 09:53:01

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: agm097375166).

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 agm097375166
data_agm097375166
_cell_length_a     4.01377
_cell_length_b     8.31539
_cell_length_c     9.55338
_cell_angle_alpha  63.32043
_cell_angle_beta   91.66270
_cell_angle_gamma  90.42946
_cell_volume       284.78088
_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 0.23604 0.15443 0.19956 1.00000
  Ce2 Ce 0.23267 0.68460 0.16773 1.00000
  Ce3 Ce 0.27913 0.66852 0.69168 1.00000
  Ce4 Ce 0.28820 0.16789 0.58455 1.00000
  Ce5 Ce 0.61054 0.75764 0.41759 1.00000
  Ce6 Ce 0.61479 0.37279 0.29702 1.00000
  Ce7 Ce 0.66745 0.35394 0.80859 1.00000
  Ce8 Ce 0.66756 0.82327 0.84610 1.00000
  Ni1 Ni 0.20308 0.05433 0.91020 1.00000
  Ni2 Ni 0.08008 0.49928 0.00420 1.00000
  Ni3 Ni 0.07986 0.48697 0.49731 1.00000
  Ni4 Ni 0.81415 0.99099 0.49989 1.00000
  As1 As 0.72643 0.98535 0.07557 1.00000
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