Y36In5Co13

Alexandria ALEX

Alex-ID: agm009250050 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Y36In5Co13

Alex-ID

agm009250050

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

1,360.08

Å³

晶胞参数 a

8.3841

晶胞参数 b

8.3846

晶胞参数 c

21.3324

α 角

95.31

β 角

99.04

γ 角

111.43

组成

元素组成（原子分数）

组成信息

化学式

Y36In5Co13

36.00 · 66.7%

5.00 · 9.3%

13.00 · 24.1%

能量与稳定性

凸包上方能量

0.0021

eV/atom

形成能

-0.2540

eV/atom

校正后总能量

-352.8435

原始总能量

-352.8435

电子结构

间接带隙

0.0000

直接带隙

0.0013

费米能级态密度

45.9991

总磁矩

-0.0001

μB

其他信息

原型 ID

A5B13C36_0_spg12

分解产物

Y12InCo5 Y8In3Co

计算时间

2025-02-06 17:20:06.575967

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: agm009250050).

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 agm009250050
data_agm009250050
_cell_length_a     8.38409
_cell_length_b     8.38459
_cell_length_c     21.33240
_cell_angle_alpha  95.31238
_cell_angle_beta   99.04215
_cell_angle_gamma  111.43295
_cell_volume       1360.07685
_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
  Y1 Y 0.05151 0.10791 0.15986 1.00000
  Y2 Y 0.38166 0.44023 0.82198 1.00000
  Y3 Y 0.69850 0.79761 0.49564 1.00000
  Y4 Y 0.94849 0.89209 0.84014 1.00000
  Y5 Y 0.30150 0.20239 0.50436 1.00000
  Y6 Y 0.61834 0.55977 0.17802 1.00000
  Y7 Y 0.22547 0.75543 0.98016 1.00000
  Y8 Y 0.55811 0.07304 0.63083 1.00000
  Y9 Y 0.89804 0.41788 0.31564 1.00000
  Y10 Y 0.77453 0.24457 0.01984 1.00000
  Y11 Y 0.10196 0.58212 0.68436 1.00000
  Y12 Y 0.44189 0.92696 0.36917 1.00000
  Y13 Y 0.25304 0.42763 0.05942 1.00000
  Y14 Y 0.57249 0.76450 0.72639 1.00000
  Y15 Y 0.91005 0.09207 0.39655 1.00000
  Y16 Y 0.36862 0.19526 0.94094 1.00000
  Y17 Y 0.69576 0.51373 0.60347 1.00000
  Y18 Y 0.03862 0.84593 0.27360 1.00000
  Y19 Y 0.74696 0.57237 0.94058 1.00000
  Y20 Y 0.08995 0.90793 0.60345 1.00000
  Y21 Y 0.42751 0.23550 0.27361 1.00000
  Y22 Y 0.63138 0.80474 0.05906 1.00000
  Y23 Y 0.96138 0.15407 0.72640 1.00000
  Y24 Y 0.30424 0.48627 0.39653 1.00000
  Y25 Y 0.57356 0.89202 0.89457 1.00000
  Y26 Y 0.91373 0.22636 0.55958 1.00000
  Y27 Y 0.25200 0.56223 0.23180 1.00000
  Y28 Y 0.99734 0.67852 0.10521 1.00000
  Y29 Y 0.33059 0.01969 0.76813 1.00000
  Y30 Y 0.66682 0.35357 0.44057 1.00000
  Y31 Y 0.00266 0.32148 0.89479 1.00000
  Y32 Y 0.33318 0.64643 0.55943 1.00000
  Y33 Y 0.66941 0.98031 0.23187 1.00000
  Y34 Y 0.42644 0.10798 0.10543 1.00000
  Y35 Y 0.74800 0.43777 0.76820 1.00000
  Y36 Y 0.08627 0.77364 0.44042 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.33245 0.33188 0.66426 1.00000
  In3 In 0.66755 0.66812 0.33574 1.00000
  In4 In 0.83443 0.33391 0.16766 1.00000
  In5 In 0.16557 0.66609 0.83234 1.00000
  Co1 Co 0.60628 0.44701 0.05339 1.00000
  Co2 Co 0.91723 0.79101 0.70792 1.00000
  Co3 Co 0.24152 0.13011 0.37172 1.00000
  Co4 Co 0.39372 0.55299 0.94661 1.00000
  Co5 Co 0.75848 0.86989 0.62828 1.00000
  Co6 Co 0.08277 0.20899 0.29208 1.00000
  Co7 Co 0.50000 0.00000 0.50000 1.00000
  Co8 Co 0.37628 0.75429 0.13101 1.00000
  Co9 Co 0.70629 0.09230 0.79890 1.00000
  Co10 Co 0.03219 0.42852 0.46076 1.00000
  Co11 Co 0.62372 0.24571 0.86899 1.00000
  Co12 Co 0.96781 0.57148 0.53924 1.00000
  Co13 Co 0.29371 0.90770 0.20110 1.00000

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