CoB7Pt12

Alexandria ALEX

Alex-ID: agm005804840 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

CoB7Pt12

Alex-ID

agm005804840

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

284.81

Å³

晶胞参数 a

6.9934

晶胞参数 b

6.9933

晶胞参数 c

6.9933

α 角

107.00

β 角

107.00

γ 角

107.00

组成

元素组成（原子分数）

组成信息

化学式

CoB7Pt12

1.00 · 5.0%

7.00 · 35.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.2761

eV/atom

形成能

0.0289

eV/atom

校正后总能量

-126.3437

原始总能量

-126.3437

电子结构

间接带隙

0.0000

直接带隙

0.0004

费米能级态密度

7.2664

总磁矩

0.0000

μB

其他信息

原型 ID

AB7C12_93_spg166

分解产物

BPt2 CoB

计算时间

2023-07-15 12:07:06.176759

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: agm005804840).

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 agm005804840
data_agm005804840
_cell_length_a     6.99340
_cell_length_b     6.99329
_cell_length_c     6.99334
_cell_angle_alpha  107.00413
_cell_angle_beta   107.00335
_cell_angle_gamma  107.00416
_cell_volume       284.80941
_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
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  B1 B 0.02361 0.74691 0.74698 1.00000
  B2 B 0.25308 0.25302 0.97639 1.00000
  B3 B 0.25303 0.97639 0.25308 1.00000
  B4 B 0.50000 0.50000 0.50000 1.00000
  B5 B 0.74699 0.02362 0.74692 1.00000
  B6 B 0.74692 0.74700 0.02363 1.00000
  B7 B 0.97641 0.25309 0.25304 1.00000
  Pt1 Pt 0.73749 0.26235 0.99997 1.00000
  Pt2 Pt 0.73763 0.00007 0.26245 1.00000
  Pt3 Pt 0.48944 0.23959 0.23964 1.00000
  Pt4 Pt 0.76041 0.76035 0.51056 1.00000
  Pt5 Pt 0.00006 0.26245 0.73763 1.00000
  Pt6 Pt 0.76035 0.51057 0.76042 1.00000
  Pt7 Pt 0.23964 0.48944 0.23959 1.00000
  Pt8 Pt 0.99996 0.73750 0.26235 1.00000
  Pt9 Pt 0.23960 0.23964 0.48944 1.00000
  Pt10 Pt 0.51057 0.76042 0.76036 1.00000
  Pt11 Pt 0.26235 0.99995 0.73750 1.00000
  Pt12 Pt 0.26246 0.73763 0.00005 1.00000

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