AcZnH6Pt

Alexandria ALEX

Alex-ID: agm007084792 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

AcZnH6Pt

Alex-ID

agm007084792

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

100.46

Å³

晶胞参数 a

5.0747

晶胞参数 b

5.0747

晶胞参数 c

4.9389

α 角

79.68

β 角

100.32

γ 角

126.27

组成

元素组成（原子分数）

组成信息

化学式

AcZnH6Pt

1.00 · 11.1%

6.00 · 66.7%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.0941

eV/atom

形成能

-0.3608

eV/atom

校正后总能量

-34.1606

原始总能量

-34.1606

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

1.9023

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD6_70_spg1

分解产物

Zn11Pt2 ZnH2 AcH3 AcH6Pt

计算时间

2025-05-27 20:50:46

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: agm007084792).

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 agm007084792
data_agm007084792
_cell_length_a     5.07469
_cell_length_b     5.07469
_cell_length_c     4.93889
_cell_angle_alpha  79.67938
_cell_angle_beta   100.32062
_cell_angle_gamma  126.26703
_cell_volume       100.45877
_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
  Ac1 Ac 0.97735 0.02265 0.03942 1.00000
  Zn1 Zn 0.37713 0.62287 0.52210 1.00000
  H1 H 0.99944 0.50309 0.20771 1.00000
  H2 H 0.46608 0.04195 0.70219 1.00000
  H3 H 0.46901 0.53099 0.85155 1.00000
  H4 H 0.95805 0.53392 0.70219 1.00000
  H5 H 0.52179 0.47821 0.31854 1.00000
  H6 H 0.49691 0.00056 0.20771 1.00000
  Pt1 Pt 0.72713 0.27287 0.45465 1.00000

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