Rb2PtC4(IN2)2

Alexandria ALEX

Alex-ID: agm005220047 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Rb2PtC4(IN2)2

Alex-ID

agm005220047

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

673.33

Å³

晶胞参数 a

9.9901

晶胞参数 b

7.5941

晶胞参数 c

9.3345

α 角

71.95

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

Rb2PtC4(IN2)2

4.00 · 15.4%

2.00 · 7.7%

8.00 · 30.8%

4.00 · 15.4%

8.00 · 30.8%

能量与稳定性

凸包上方能量

0.2529

eV/atom

形成能

-0.2751

eV/atom

校正后总能量

-166.8110

原始总能量

-166.8110

电子结构

间接带隙

1.4190

直接带隙

1.4295

费米能级态密度

-0.0005

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D4E4_6_spg14

分解产物

RbIN2 C Pt

计算时间

2023-05-10 14:48:50.842666

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: agm005220047).

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 agm005220047
data_agm005220047
_cell_length_a     9.99013
_cell_length_b     7.59411
_cell_length_c     9.33445
_cell_angle_alpha  71.95206
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       673.32565
_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 0.20444 0.45816 0.38501 1.00000
  Rb2 Rb 0.70444 0.54184 0.11499 1.00000
  Rb3 Rb 0.79556 0.54184 0.61499 1.00000
  Rb4 Rb 0.29556 0.45816 0.88501 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  C1 C 0.95986 0.80972 0.89547 1.00000
  C2 C 0.45986 0.19028 0.60453 1.00000
  C3 C 0.04014 0.19028 0.10453 1.00000
  C4 C 0.54014 0.80972 0.39547 1.00000
  C5 C 0.03930 0.19317 0.80146 1.00000
  C6 C 0.53930 0.80683 0.69854 1.00000
  C7 C 0.96070 0.80683 0.19854 1.00000
  C8 C 0.46070 0.19317 0.30146 1.00000
  I1 I 0.73787 0.10526 0.97086 1.00000
  I2 I 0.23787 0.89474 0.52914 1.00000
  I3 I 0.26213 0.89474 0.02914 1.00000
  I4 I 0.76213 0.10526 0.47086 1.00000
  N1 N 0.93282 0.69634 0.83910 1.00000
  N2 N 0.43282 0.30366 0.66090 1.00000
  N3 N 0.06718 0.30366 0.16090 1.00000
  N4 N 0.56718 0.69634 0.33910 1.00000
  N5 N 0.06222 0.31070 0.68878 1.00000
  N6 N 0.56222 0.68930 0.81122 1.00000
  N7 N 0.93778 0.68930 0.31122 1.00000
  N8 N 0.43778 0.31070 0.18878 1.00000

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