Rb2B7Pt12

Alexandria ALEX

Alex-ID: agm005671807 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

Rb2B7Pt12

Alex-ID

agm005671807

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

390.66

Å³

晶胞参数 a

5.5701

晶胞参数 b

8.9996

晶胞参数 c

8.9989

α 角

120.00

β 角

90.05

γ 角

89.98

组成

元素组成（原子分数）

组成信息

化学式

Rb2B7Pt12

2.00 · 9.5%

7.00 · 33.3%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.1899

eV/atom

形成能

-0.0513

eV/atom

校正后总能量

-122.8100

原始总能量

-122.8100

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.6172

总磁矩

0.0000

μB

其他信息

原型 ID

A2B7C12_24_spg147

分解产物

RbBPt BPt2

计算时间

2023-06-22 08:21:19.858213

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: agm005671807).

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 agm005671807
data_agm005671807
_cell_length_a     5.57012
_cell_length_b     8.99962
_cell_length_c     8.99889
_cell_angle_alpha  120.00120
_cell_angle_beta   90.04986
_cell_angle_gamma  89.98397
_cell_volume       390.66316
_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
  Rb1 Rb 0.97151 0.33332 0.66658 1.00000
  Rb2 Rb 0.02849 0.66668 0.33342 1.00000
  B1 B 0.50000 0.00000 0.00000 1.00000
  B2 B 0.50010 0.91310 0.27413 1.00000
  B3 B 0.50026 0.36107 0.08694 1.00000
  B4 B 0.50034 0.72589 0.63898 1.00000
  B5 B 0.49990 0.08690 0.72587 1.00000
  B6 B 0.49974 0.63893 0.91306 1.00000
  B7 B 0.49966 0.27411 0.36102 1.00000
  Pt1 Pt 0.52956 0.64642 0.14895 1.00000
  Pt2 Pt 0.52973 0.50251 0.35358 1.00000
  Pt3 Pt 0.52980 0.85109 0.49752 1.00000
  Pt4 Pt 0.47044 0.35358 0.85105 1.00000
  Pt5 Pt 0.47027 0.49749 0.64642 1.00000
  Pt6 Pt 0.47020 0.14891 0.50248 1.00000
  Pt7 Pt 0.24766 0.05790 0.20289 1.00000
  Pt8 Pt 0.24799 0.14506 0.94189 1.00000
  Pt9 Pt 0.24790 0.79697 0.85466 1.00000
  Pt10 Pt 0.75234 0.94210 0.79711 1.00000
  Pt11 Pt 0.75201 0.85494 0.05811 1.00000
  Pt12 Pt 0.75210 0.20303 0.14534 1.00000

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