Cd2B7Ir12

Alexandria ALEX

Alex-ID: agm005663947 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式

Cd2B7Ir12

Alex-ID

agm005663947

元素数

位点数

空间群

P-6 (#174)

晶系

hexagonal

体积

266.04

Å³

晶胞参数 a

3.8770

晶胞参数 b

8.9014

晶胞参数 c

8.9015

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

Cd2B7Ir12

2.00 · 9.5%

7.00 · 33.3%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0813

eV/atom

形成能

-0.0855

eV/atom

校正后总能量

-156.7158

原始总能量

-156.7158

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.9390

总磁矩

0.0000

μB

其他信息

原型 ID

A2B7C12_1_spg174

分解产物

Cd(BIr)2 BIr2 Cd41Ir8

计算时间

2023-06-22 08:44:45.542369

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: agm005663947).

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 agm005663947
data_agm005663947
_cell_length_a     3.87698
_cell_length_b     8.90143
_cell_length_c     8.90154
_cell_angle_alpha  119.99913
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.04386
_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
  Cd1 Cd 0.50000 0.99999 1.00000 1.00000
  Cd2 Cd 0.00000 0.66667 0.33333 1.00000
  B1 B 1.00000 0.33334 0.66667 1.00000
  B2 B 0.00000 0.01417 0.75825 1.00000
  B3 B 0.00000 0.74409 0.98584 1.00000
  B4 B 0.00000 0.24175 0.25592 1.00000
  B5 B 0.50000 0.61402 0.55819 1.00000
  B6 B 0.50000 0.94417 0.38597 1.00000
  B7 B 0.50000 0.44180 0.05583 1.00000
  Ir1 Ir 0.50000 0.87250 0.59802 1.00000
  Ir2 Ir 0.50000 0.72553 0.12750 1.00000
  Ir3 Ir 0.50000 0.40197 0.27447 1.00000
  Ir4 Ir 0.50000 0.23940 0.79026 1.00000
  Ir5 Ir 0.50000 0.55085 0.76060 1.00000
  Ir6 Ir 0.50000 0.20975 0.44914 1.00000
  Ir7 Ir 0.00000 0.06133 0.54699 1.00000
  Ir8 Ir 0.00000 0.48566 0.93868 1.00000
  Ir9 Ir 0.00000 0.45303 0.51434 1.00000
  Ir10 Ir 0.00000 0.77880 0.76196 1.00000
  Ir11 Ir 0.00000 0.98316 0.22121 1.00000
  Ir12 Ir 0.00000 0.23804 0.01684 1.00000

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