AcCu4H7

Alexandria ALEX

Alex-ID: agm007336477 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

AcCu4H7

Alex-ID

agm007336477

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

112.85

Å³

晶胞参数 a

4.9079

晶胞参数 b

5.1403

晶胞参数 c

5.1896

α 角

113.12

β 角

101.51

γ 角

100.63

组成

元素组成（原子分数）

组成信息

化学式

AcCu4H7

1.00 · 8.3%

4.00 · 33.3%

7.00 · 58.3%

能量与稳定性

凸包上方能量

0.1142

eV/atom

形成能

-0.1198

eV/atom

校正后总能量

-44.8636

原始总能量

-44.8636

电子结构

间接带隙

0.0000

直接带隙

0.0602

费米能级态密度

1.5295

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C7_109_spg12

分解产物

AcCu4H7

计算时间

2024-02-08 19:25:46

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: agm007336477).

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 agm007336477
data_agm007336477
_cell_length_a     4.90791
_cell_length_b     5.14031
_cell_length_c     5.18956
_cell_angle_alpha  113.12492
_cell_angle_beta   101.51483
_cell_angle_gamma  100.62713
_cell_volume       112.85120
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.68621 0.24892 0.53645 1.00000
  Cu2 Cu 0.31379 0.75108 0.46355 1.00000
  Cu3 Cu 0.68621 0.53821 0.24815 1.00000
  Cu4 Cu 0.31379 0.46179 0.75185 1.00000
  H1 H 0.56007 0.17928 0.17957 1.00000
  H2 H 0.43993 0.82072 0.82043 1.00000
  H3 H 0.26958 0.53428 0.08577 1.00000
  H4 H 0.73042 0.46572 0.91423 1.00000
  H5 H 0.72921 0.91247 0.47050 1.00000
  H6 H 0.00000 0.50000 0.50000 1.00000
  H7 H 0.27079 0.08753 0.52950 1.00000

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