Y36In5Ni13

Alexandria ALEX

Alex-ID: agm009250092 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Y36In5Ni13

Alex-ID

agm009250092

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

1,381.52

Å³

晶胞参数 a

8.4322

晶胞参数 b

8.4322

晶胞参数 c

21.8957

α 角

76.21

β 角

76.21

γ 角

67.89

组成

元素组成（原子分数）

组成信息

化学式

Y36In5Ni13

36.00 · 66.7%

5.00 · 9.3%

13.00 · 24.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.3454

eV/atom

校正后总能量

-340.3615

原始总能量

-340.3615

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

53.7365

总磁矩

-0.0014

μB

其他信息

原型 ID

A5B13C36_0_spg12

分解产物

Y36In5Ni13

计算时间

2024-11-04 07:52:32.817845

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: agm009250092).

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 agm009250092
data_agm009250092
_cell_length_a     8.43219
_cell_length_b     8.43219
_cell_length_c     21.89570
_cell_angle_alpha  76.21348
_cell_angle_beta   76.21348
_cell_angle_gamma  67.88659
_cell_volume       1381.51830
_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 0.10804 0.10804 0.84309 1.00000
  Y2 Y 0.44288 0.44288 0.17685 1.00000
  Y3 Y 0.79746 0.79746 0.50536 1.00000
  Y4 Y 0.89196 0.89196 0.15691 1.00000
  Y5 Y 0.20254 0.20254 0.49464 1.00000
  Y6 Y 0.55712 0.55712 0.82315 1.00000
  Y7 Y 0.75361 0.75361 0.02209 1.00000
  Y8 Y 0.07182 0.07182 0.36917 1.00000
  Y9 Y 0.42566 0.42566 0.68448 1.00000
  Y10 Y 0.24639 0.24639 0.97791 1.00000
  Y11 Y 0.57434 0.57434 0.31552 1.00000
  Y12 Y 0.92818 0.92818 0.63083 1.00000
  Y13 Y 0.81216 0.42306 0.94089 1.00000
  Y14 Y 0.14503 0.75614 0.27614 1.00000
  Y15 Y 0.47966 0.08902 0.60725 1.00000
  Y16 Y 0.57694 0.18784 0.05911 1.00000
  Y17 Y 0.91098 0.52034 0.39275 1.00000
  Y18 Y 0.24386 0.85497 0.72386 1.00000
  Y19 Y 0.18784 0.57694 0.05911 1.00000
  Y20 Y 0.52034 0.91098 0.39275 1.00000
  Y21 Y 0.85497 0.24386 0.72386 1.00000
  Y22 Y 0.42306 0.81216 0.94089 1.00000
  Y23 Y 0.75614 0.14503 0.27614 1.00000
  Y24 Y 0.08902 0.47966 0.60725 1.00000
  Y25 Y 0.31816 0.89535 0.10591 1.00000
  Y26 Y 0.64055 0.22975 0.44247 1.00000
  Y27 Y 0.98248 0.56869 0.76850 1.00000
  Y28 Y 0.10465 0.68184 0.89409 1.00000
  Y29 Y 0.43131 0.01752 0.23150 1.00000
  Y30 Y 0.77025 0.35945 0.55753 1.00000
  Y31 Y 0.89535 0.31816 0.10591 1.00000
  Y32 Y 0.22975 0.64055 0.44247 1.00000
  Y33 Y 0.56869 0.98248 0.76850 1.00000
  Y34 Y 0.68184 0.10465 0.89409 1.00000
  Y35 Y 0.01752 0.43131 0.23150 1.00000
  Y36 Y 0.35945 0.77025 0.55753 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.32951 0.32951 0.33428 1.00000
  In3 In 0.67049 0.67049 0.66572 1.00000
  In4 In 0.33234 0.33234 0.82966 1.00000
  In5 In 0.66766 0.66766 0.17034 1.00000
  Ni1 Ni 0.45238 0.45238 0.95200 1.00000
  Ni2 Ni 0.77925 0.77925 0.28212 1.00000
  Ni3 Ni 0.12719 0.12719 0.62451 1.00000
  Ni4 Ni 0.54762 0.54762 0.04800 1.00000
  Ni5 Ni 0.87281 0.87281 0.37549 1.00000
  Ni6 Ni 0.22075 0.22075 0.71788 1.00000
  Ni7 Ni 0.00000 0.00000 0.50000 1.00000
  Ni8 Ni 0.75296 0.75296 0.87287 1.00000
  Ni9 Ni 0.08289 0.08289 0.20520 1.00000
  Ni10 Ni 0.42064 0.42064 0.54338 1.00000
  Ni11 Ni 0.24704 0.24704 0.12713 1.00000
  Ni12 Ni 0.57936 0.57936 0.45662 1.00000
  Ni13 Ni 0.91711 0.91711 0.79480 1.00000

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