ZnH20PtC4(NO3)4

Alexandria ALEX

Alex-ID: agm005248029 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

ZnH20PtC4(NO3)4

Alex-ID

agm005248029

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

401.97

Å³

晶胞参数 a

7.2075

晶胞参数 b

7.3453

晶胞参数 c

9.1721

α 角

113.60

β 角

113.14

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

ZnH20PtC4(NO3)4

1.00 · 2.4%

20.00 · 47.6%

1.00 · 2.4%

4.00 · 9.5%

12.00 · 28.6%

能量与稳定性

凸包上方能量

0.0557

eV/atom

形成能

-1.1477

eV/atom

校正后总能量

-248.5690

原始总能量

-240.1415

电子结构

间接带隙

3.0306

直接带隙

3.0641

费米能级态密度

0.0000

总磁矩

0.0718

μB

其他信息

原型 ID

ABC4D4E12F20_0_spg23

分解产物

H5CNO3 ZnPt

计算时间

2024-10-04 19:53:37

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: agm005248029).

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 agm005248029
data_agm005248029
_cell_length_a     7.20746
_cell_length_b     7.34528
_cell_length_c     9.17209
_cell_angle_alpha  113.60412
_cell_angle_beta   113.13519
_cell_angle_gamma  90.00000
_cell_volume       401.97398
_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
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  H1 H 0.47664 0.80560 0.18308 1.00000
  H2 H 0.70644 0.37748 0.18308 1.00000
  H3 H 0.29356 0.19440 0.81692 1.00000
  H4 H 0.52336 0.62252 0.81692 1.00000
  H5 H 0.65727 0.01183 0.31321 1.00000
  H6 H 0.65594 0.30139 0.31321 1.00000
  H7 H 0.34406 0.98817 0.68679 1.00000
  H8 H 0.34273 0.69861 0.68679 1.00000
  H9 H 0.70562 0.80470 0.18246 1.00000
  H10 H 0.47684 0.37776 0.18246 1.00000
  H11 H 0.52316 0.19530 0.81754 1.00000
  H12 H 0.29438 0.62224 0.81754 1.00000
  H13 H 0.94579 0.80458 0.89175 1.00000
  H14 H 0.94596 0.08717 0.89175 1.00000
  H15 H 0.05404 0.19542 0.10825 1.00000
  H16 H 0.05421 0.91283 0.10825 1.00000
  H17 H 0.92413 0.81360 0.62796 1.00000
  H18 H 0.70383 0.81435 0.62796 1.00000
  H19 H 0.29617 0.18640 0.37204 1.00000
  H20 H 0.07587 0.18565 0.37204 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  C1 C 0.92721 0.31758 0.63591 1.00000
  C2 C 0.70871 0.31834 0.63591 1.00000
  C3 C 0.29129 0.68242 0.36409 1.00000
  C4 C 0.07279 0.68166 0.36409 1.00000
  N1 N 0.59477 0.89215 0.18955 1.00000
  N2 N 0.59478 0.29739 0.18955 1.00000
  N3 N 0.40522 0.10785 0.81045 1.00000
  N4 N 0.40523 0.70261 0.81045 1.00000
  O1 O 0.08365 0.39277 0.78595 1.00000
  O2 O 0.70230 0.39318 0.78595 1.00000
  O3 O 0.29770 0.60723 0.21405 1.00000
  O4 O 0.91635 0.60682 0.21405 1.00000
  O5 O 0.93038 0.24283 0.48786 1.00000
  O6 O 0.55748 0.24504 0.48786 1.00000
  O7 O 0.44252 0.75717 0.51214 1.00000
  O8 O 0.06962 0.75496 0.51214 1.00000
  O9 O 0.00000 0.78273 0.00000 1.00000
  O10 O 0.00000 0.21727 0.00000 1.00000
  O11 O 0.85360 0.85360 0.70720 1.00000
  O12 O 0.14640 0.14640 0.29280 1.00000

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