Ca2B7Rh12

Alexandria ALEX

Alex-ID: agm005665129 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式

Ca2B7Rh12

Alex-ID

agm005665129

元素数

位点数

空间群

P-6 (#174)

晶系

hexagonal

体积

264.75

Å³

晶胞参数 a

3.8877

晶胞参数 b

8.8675

晶胞参数 c

8.8676

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

Ca2B7Rh12

2.00 · 9.5%

7.00 · 33.3%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.1125

eV/atom

形成能

-0.3618

eV/atom

校正后总能量

-146.5607

原始总能量

-146.5607

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.2784

总磁矩

0.0000

μB

其他信息

原型 ID

A2B7C12_1_spg174

分解产物

Ca7(B7Rh10)2 BRh2 Rh

计算时间

2023-06-21 07:09:23.201387

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: agm005665129).

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 agm005665129
data_agm005665129
_cell_length_a     3.88770
_cell_length_b     8.86755
_cell_length_c     8.86758
_cell_angle_alpha  119.99987
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.74813
_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
  Ca1 Ca 0.50000 1.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.66667 0.33333 1.00000
  B1 B 0.00000 0.33333 0.66667 1.00000
  B2 B 0.00000 0.00480 0.75629 1.00000
  B3 B 0.00000 0.75149 0.99520 1.00000
  B4 B 0.00000 0.24371 0.24851 1.00000
  B5 B 0.50000 0.61251 0.56201 1.00000
  B6 B 0.50000 0.94949 0.38749 1.00000
  B7 B 0.50000 0.43799 0.05051 1.00000
  Rh1 Rh 0.50000 0.87991 0.61450 1.00000
  Rh2 Rh 0.50000 0.73459 0.12009 1.00000
  Rh3 Rh 0.50000 0.38550 0.26541 1.00000
  Rh4 Rh 0.50000 0.24510 0.78868 1.00000
  Rh5 Rh 0.50000 0.54358 0.75490 1.00000
  Rh6 Rh 0.50000 0.21132 0.45642 1.00000
  Rh7 Rh 0.00000 0.06011 0.55354 1.00000
  Rh8 Rh 0.00000 0.49342 0.93989 1.00000
  Rh9 Rh 0.00000 0.44647 0.50657 1.00000
  Rh10 Rh 0.00000 0.76727 0.75534 1.00000
  Rh11 Rh 0.00000 0.98807 0.23273 1.00000
  Rh12 Rh 0.00000 0.24466 0.01193 1.00000

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