Y2B7Ru12

Alexandria ALEX

Alex-ID: agm005672128 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

Y2B7Ru12

Alex-ID

agm005672128

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

267.59

Å³

晶胞参数 a

3.7625

晶胞参数 b

9.0623

晶胞参数 c

9.0622

α 角

120.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Y2B7Ru12

2.00 · 9.5%

7.00 · 33.3%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.2268

eV/atom

形成能

-0.1554

eV/atom

校正后总能量

-174.2412

原始总能量

-174.2411

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

19.7170

总磁矩

0.0000

μB

其他信息

原型 ID

A2B7C12_5_spg147

分解产物

YB2Ru3 Y(BRu)4 Ru

计算时间

2023-06-21 06:24:53.988755

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: agm005672128).

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 agm005672128
data_agm005672128
_cell_length_a     3.76247
_cell_length_b     9.06225
_cell_length_c     9.06225
_cell_angle_alpha  120.00002
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.59378
_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 0.25051 0.33333 0.66667 1.00000
  Y2 Y 0.74949 0.66667 0.33333 1.00000
  B1 B 0.50000 0.00000 0.00000 1.00000
  B2 B 0.25470 0.88060 0.27549 1.00000
  B3 B 0.25470 0.39489 0.11940 1.00000
  B4 B 0.25470 0.72451 0.60511 1.00000
  B5 B 0.74530 0.11940 0.72451 1.00000
  B6 B 0.74530 0.60511 0.88060 1.00000
  B7 B 0.74530 0.27549 0.39489 1.00000
  Ru1 Ru 0.24784 0.60737 0.03878 1.00000
  Ru2 Ru 0.24784 0.43141 0.39263 1.00000
  Ru3 Ru 0.24784 0.96122 0.56859 1.00000
  Ru4 Ru 0.75216 0.39263 0.96122 1.00000
  Ru5 Ru 0.75216 0.56859 0.60737 1.00000
  Ru6 Ru 0.75216 0.03878 0.43141 1.00000
  Ru7 Ru 0.25029 0.10304 0.24326 1.00000
  Ru8 Ru 0.25029 0.14022 0.89696 1.00000
  Ru9 Ru 0.25029 0.75674 0.85978 1.00000
  Ru10 Ru 0.74971 0.89696 0.75674 1.00000
  Ru11 Ru 0.74971 0.85978 0.10304 1.00000
  Ru12 Ru 0.74971 0.24326 0.14022 1.00000

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