Ce8Ni18P11

Alexandria ALEX

Alex-ID: agm005281324 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式

Ce8Ni18P11

Alex-ID

agm005281324

元素数

位点数

空间群

P-6m2 (#187)

晶系

hexagonal

体积

1,108.16

Å³

晶胞参数 a

18.1659

晶胞参数 b

18.1659

晶胞参数 c

3.8776

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Ce8Ni18P11

16.00 · 21.6%

36.00 · 48.6%

22.00 · 29.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.9626

eV/atom

校正后总能量

-493.4088

原始总能量

-493.4087

电子结构

间接带隙

0.0000

直接带隙

0.0037

费米能级态密度

75.3451

总磁矩

1.0726

μB

其他信息

原型 ID

A8B11C18_0_spg187

分解产物

Ce8Ni18P11

计算时间

2023-05-04 19:07:34.263832

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: agm005281324).

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 agm005281324
data_agm005281324
_cell_length_a     18.16586
_cell_length_b     18.16586
_cell_length_c     3.87758
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1108.16360
_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 0.38101 0.19051 0.00000 1.00000
  Ce2 Ce 0.11097 0.22194 0.50000 1.00000
  Ce3 Ce 0.55089 0.66602 0.50000 1.00000
  Ce4 Ce 0.33398 0.44911 0.50000 1.00000
  Ce5 Ce 0.77806 0.88903 0.50000 1.00000
  Ce6 Ce 0.33398 0.88488 0.50000 1.00000
  Ce7 Ce 0.11512 0.66602 0.50000 1.00000
  Ce8 Ce 0.80949 0.61899 0.00000 1.00000
  Ce9 Ce 0.59347 0.18694 0.00000 1.00000
  Ce10 Ce 0.11097 0.88903 0.50000 1.00000
  Ce11 Ce 0.80949 0.19051 0.00000 1.00000
  Ce12 Ce 0.81306 0.40653 0.00000 1.00000
  Ce13 Ce 0.11512 0.44911 0.50000 1.00000
  Ce14 Ce 0.59347 0.40653 0.00000 1.00000
  Ce15 Ce 0.33333 0.66667 0.50000 1.00000
  Ce16 Ce 0.55089 0.88488 0.50000 1.00000
  Ni1 Ni 0.62368 0.81184 0.00000 1.00000
  Ni2 Ni 0.73404 0.69708 0.50000 1.00000
  Ni3 Ni 0.41019 0.37407 0.00000 1.00000
  Ni4 Ni 0.96304 0.26596 0.50000 1.00000
  Ni5 Ni 0.04448 0.95552 0.00000 1.00000
  Ni6 Ni 0.73920 0.26080 0.50000 1.00000
  Ni7 Ni 0.73920 0.47839 0.50000 1.00000
  Ni8 Ni 0.96388 0.37407 0.00000 1.00000
  Ni9 Ni 0.51783 0.48217 0.50000 1.00000
  Ni10 Ni 0.96490 0.79744 0.00000 1.00000
  Ni11 Ni 0.51783 0.03567 0.50000 1.00000
  Ni12 Ni 0.94877 0.05123 0.50000 1.00000
  Ni13 Ni 0.30292 0.26596 0.50000 1.00000
  Ni14 Ni 0.18816 0.37632 0.00000 1.00000
  Ni15 Ni 0.18752 0.59376 0.00000 1.00000
  Ni16 Ni 0.83255 0.03510 0.00000 1.00000
  Ni17 Ni 0.94877 0.89754 0.50000 1.00000
  Ni18 Ni 0.73404 0.03696 0.50000 1.00000
  Ni19 Ni 0.10246 0.05123 0.50000 1.00000
  Ni20 Ni 0.20256 0.03510 0.00000 1.00000
  Ni21 Ni 0.62593 0.03612 0.00000 1.00000
  Ni22 Ni 0.96304 0.69708 0.50000 1.00000
  Ni23 Ni 0.18816 0.81184 0.00000 1.00000
  Ni24 Ni 0.52161 0.26080 0.50000 1.00000
  Ni25 Ni 0.91104 0.95552 0.00000 1.00000
  Ni26 Ni 0.40624 0.59376 0.00000 1.00000
  Ni27 Ni 0.20256 0.16745 0.00000 1.00000
  Ni28 Ni 0.04448 0.08896 0.00000 1.00000
  Ni29 Ni 0.96433 0.48217 0.50000 1.00000
  Ni30 Ni 0.96490 0.16745 0.00000 1.00000
  Ni31 Ni 0.40624 0.81248 0.00000 1.00000
  Ni32 Ni 0.83255 0.79744 0.00000 1.00000
  Ni33 Ni 0.96388 0.58981 0.00000 1.00000
  Ni34 Ni 0.30292 0.03696 0.50000 1.00000
  Ni35 Ni 0.41019 0.03612 0.00000 1.00000
  Ni36 Ni 0.62593 0.58981 0.00000 1.00000
  P1 P 0.26276 0.30771 0.00000 1.00000
  P2 P 0.45055 0.33502 0.50000 1.00000
  P3 P 0.87983 0.12017 0.50000 1.00000
  P4 P 0.24033 0.12017 0.50000 1.00000
  P5 P 0.47843 0.95685 0.00000 1.00000
  P6 P 0.69229 0.73724 0.00000 1.00000
  P7 P 0.47805 0.73902 0.00000 1.00000
  P8 P 0.04495 0.30771 0.00000 1.00000
  P9 P 0.04315 0.52157 0.00000 1.00000
  P10 P 0.26098 0.52195 0.00000 1.00000
  P11 P 0.66667 0.33333 0.50000 1.00000
  P12 P 0.26098 0.73902 0.00000 1.00000
  P13 P 0.26276 0.95505 0.00000 1.00000
  P14 P 0.45055 0.11552 0.50000 1.00000
  P15 P 0.88448 0.54945 0.50000 1.00000
  P16 P 0.66498 0.11552 0.50000 1.00000
  P17 P 0.04495 0.73724 0.00000 1.00000
  P18 P 0.66498 0.54945 0.50000 1.00000
  P19 P 0.88448 0.33502 0.50000 1.00000
  P20 P 0.47843 0.52157 0.00000 1.00000
  P21 P 0.87983 0.75967 0.50000 1.00000
  P22 P 0.69229 0.95505 0.00000 1.00000

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