AcCu4H7

Alexandria ALEX

Alex-ID: agm006545274 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式

AcCu4H7

Alex-ID

agm006545274

元素数

位点数

空间群

Pmn2_1 (#31)

晶系

orthorhombic

体积

238.75

Å³

晶胞参数 a

4.5735

晶胞参数 b

4.6452

晶胞参数 c

11.2381

α 角

90.00

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

AcCu4H7

2.00 · 8.3%

8.00 · 33.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0657

eV/atom

形成能

-0.1683

eV/atom

校正后总能量

-90.8914

原始总能量

-90.8914

电子结构

间接带隙

1.0961

直接带隙

1.3171

费米能级态密度

-0.0043

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C7_1_spg31

分解产物

AcCu4H7

计算时间

2024-02-29 01:16:48.075482

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: agm006545274).

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 agm006545274
data_agm006545274
_cell_length_a     4.57352
_cell_length_b     4.64516
_cell_length_c     11.23815
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.75104
_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 0.54120 0.26722 0.00000 1.00000
  Ac2 Ac 0.04120 0.73278 0.50000 1.00000
  Cu1 Cu 0.60749 0.17832 0.37095 1.00000
  Cu2 Cu 0.02770 0.34782 0.76426 1.00000
  Cu3 Cu 0.52770 0.65218 0.73574 1.00000
  Cu4 Cu 0.10749 0.82168 0.12905 1.00000
  Cu5 Cu 0.10749 0.82168 0.87095 1.00000
  Cu6 Cu 0.60749 0.17832 0.62905 1.00000
  Cu7 Cu 0.02770 0.34782 0.23574 1.00000
  Cu8 Cu 0.52770 0.65218 0.26426 1.00000
  H1 H 0.92734 0.07565 0.68344 1.00000
  H2 H 0.42734 0.92435 0.81656 1.00000
  H3 H 0.53435 0.82968 0.39669 1.00000
  H4 H 0.03435 0.17032 0.10331 1.00000
  H5 H 0.03435 0.17032 0.89669 1.00000
  H6 H 0.53435 0.82968 0.60331 1.00000
  H7 H 0.32187 0.38966 0.33377 1.00000
  H8 H 0.82187 0.61034 0.16623 1.00000
  H9 H 0.82187 0.61034 0.83377 1.00000
  H10 H 0.32187 0.38966 0.66623 1.00000
  H11 H 0.77614 0.24599 0.50000 1.00000
  H12 H 0.27614 0.75401 0.00000 1.00000
  H13 H 0.92734 0.07565 0.31656 1.00000
  H14 H 0.42734 0.92435 0.18344 1.00000

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