Er11(Ni10C)6

Alexandria ALEX

Alex-ID: agm005288767 · 空间群: Im-3m (#229)

Alexandria Database API

基础信息

化学式

Er11(Ni10C)6

Alex-ID

agm005288767

元素数

位点数

空间群

Im-3m (#229)

晶系

cubic

体积

957.18

Å³

晶胞参数 a

10.7532

晶胞参数 b

10.7532

晶胞参数 c

10.7532

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

Er11(Ni10C)6

11.00 · 14.3%

60.00 · 77.9%

6.00 · 7.8%

能量与稳定性

凸包上方能量

0.0034

eV/atom

形成能

-0.2820

eV/atom

校正后总能量

-474.2815

原始总能量

-474.2815

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

85.1583

总磁矩

2.4174

μB

其他信息

原型 ID

A6B11C60_0_spg229

分解产物

ErNi5 C Ni

计算时间

2023-01-21 16:33:28.314588

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: agm005288767).

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 agm005288767
data_agm005288767
_cell_length_a     10.75323
_cell_length_b     10.75323
_cell_length_c     10.75323
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       957.18211
_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
  Er1 Er 0.00000 0.00000 0.33700 1.00000
  Er2 Er 0.00000 0.33700 0.00000 1.00000
  Er3 Er 0.33700 0.00000 0.00000 1.00000
  Er4 Er 0.66300 0.66300 0.66300 1.00000
  Er5 Er 0.00000 0.00000 0.66300 1.00000
  Er6 Er 0.00000 0.66300 0.00000 1.00000
  Er7 Er 0.66300 0.00000 0.00000 1.00000
  Er8 Er 0.33700 0.33700 0.33700 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.50000 0.00000 0.50000 1.00000
  Er11 Er 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.76734 0.41874 1.00000
  Ni2 Ni 0.23266 0.23266 0.65139 1.00000
  Ni3 Ni 0.76734 0.00000 0.41874 1.00000
  Ni4 Ni 0.00000 0.41874 0.76734 1.00000
  Ni5 Ni 0.76734 0.41874 0.00000 1.00000
  Ni6 Ni 0.23266 0.65139 0.23266 1.00000
  Ni7 Ni 0.65139 0.23266 0.23266 1.00000
  Ni8 Ni 0.41874 0.76734 0.00000 1.00000
  Ni9 Ni 0.41874 0.00000 0.76734 1.00000
  Ni10 Ni 0.34861 0.58126 0.58126 1.00000
  Ni11 Ni 0.58126 0.58126 0.34861 1.00000
  Ni12 Ni 0.58126 0.34861 0.58126 1.00000
  Ni13 Ni 0.00000 0.23266 0.58126 1.00000
  Ni14 Ni 0.76734 0.76734 0.34861 1.00000
  Ni15 Ni 0.23266 0.00000 0.58126 1.00000
  Ni16 Ni 0.00000 0.58126 0.23266 1.00000
  Ni17 Ni 0.23266 0.58126 0.00000 1.00000
  Ni18 Ni 0.76734 0.34861 0.76734 1.00000
  Ni19 Ni 0.34861 0.76734 0.76734 1.00000
  Ni20 Ni 0.58126 0.23266 0.00000 1.00000
  Ni21 Ni 0.58126 0.00000 0.23266 1.00000
  Ni22 Ni 0.65139 0.41874 0.41874 1.00000
  Ni23 Ni 0.41874 0.41874 0.65139 1.00000
  Ni24 Ni 0.41874 0.65139 0.41874 1.00000
  Ni25 Ni 0.14788 0.31945 0.46734 1.00000
  Ni26 Ni 0.68055 0.82843 0.14788 1.00000
  Ni27 Ni 0.17157 0.85212 0.31945 1.00000
  Ni28 Ni 0.85212 0.17157 0.31945 1.00000
  Ni29 Ni 0.31945 0.14788 0.46734 1.00000
  Ni30 Ni 0.82843 0.68055 0.14788 1.00000
  Ni31 Ni 0.85212 0.31945 0.17157 1.00000
  Ni32 Ni 0.31945 0.46734 0.14788 1.00000
  Ni33 Ni 0.82843 0.14788 0.68055 1.00000
  Ni34 Ni 0.14788 0.46734 0.31945 1.00000
  Ni35 Ni 0.68055 0.14788 0.82843 1.00000
  Ni36 Ni 0.17157 0.31945 0.85212 1.00000
  Ni37 Ni 0.14788 0.68055 0.82843 1.00000
  Ni38 Ni 0.31945 0.17157 0.85212 1.00000
  Ni39 Ni 0.46734 0.14788 0.31945 1.00000
  Ni40 Ni 0.14788 0.82843 0.68055 1.00000
  Ni41 Ni 0.31945 0.85212 0.17157 1.00000
  Ni42 Ni 0.46734 0.31945 0.14788 1.00000
  Ni43 Ni 0.85212 0.68055 0.53266 1.00000
  Ni44 Ni 0.68055 0.53266 0.85212 1.00000
  Ni45 Ni 0.53266 0.85212 0.68055 1.00000
  Ni46 Ni 0.85212 0.53266 0.68055 1.00000
  Ni47 Ni 0.68055 0.85212 0.53266 1.00000
  Ni48 Ni 0.53266 0.68055 0.85212 1.00000
  Ni49 Ni 0.85691 0.85691 0.00000 1.00000
  Ni50 Ni 0.14309 0.00000 0.14309 1.00000
  Ni51 Ni 0.00000 0.14309 0.14309 1.00000
  Ni52 Ni 0.14309 0.14309 0.00000 1.00000
  Ni53 Ni 0.85691 0.00000 0.85691 1.00000
  Ni54 Ni 0.00000 0.85691 0.85691 1.00000
  Ni55 Ni 0.75000 0.25000 0.50000 1.00000
  Ni56 Ni 0.75000 0.50000 0.25000 1.00000
  Ni57 Ni 0.50000 0.25000 0.75000 1.00000
  Ni58 Ni 0.25000 0.50000 0.75000 1.00000
  Ni59 Ni 0.25000 0.75000 0.50000 1.00000
  Ni60 Ni 0.50000 0.75000 0.25000 1.00000
  C1 C 0.70868 0.70868 0.00000 1.00000
  C2 C 0.29132 0.00000 0.29132 1.00000
  C3 C 0.00000 0.29132 0.29132 1.00000
  C4 C 0.29132 0.29132 0.00000 1.00000
  C5 C 0.70868 0.00000 0.70868 1.00000
  C6 C 0.00000 0.70868 0.70868 1.00000

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