Al2CuH8S

Alexandria ALEX

Alex-ID: agm007202107 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Al2CuH8S

Alex-ID

agm007202107

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

140.34

Å³

晶胞参数 a

4.7712

晶胞参数 b

5.5590

晶胞参数 c

5.5874

α 角

74.50

β 角

80.16

γ 角

83.45

组成

元素组成（原子分数）

组成信息

化学式

Al2CuH8S

2.00 · 16.7%

1.00 · 8.3%

8.00 · 66.7%

1.00 · 8.3%

能量与稳定性

凸包上方能量

0.1947

eV/atom

形成能

-0.0766

eV/atom

校正后总能量

-42.6151

原始总能量

-41.9516

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

1.6776

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_1892_spg1

分解产物

AlH9 Al4Cu9 Al2S3

计算时间

2024-01-28 09:33:22.678459

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: agm007202107).

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

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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 agm007202107
data_agm007202107
_cell_length_a     4.77125
_cell_length_b     5.55900
_cell_length_c     5.58738
_cell_angle_alpha  74.50198
_cell_angle_beta   80.16436
_cell_angle_gamma  83.44891
_cell_volume       140.34257
_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
  Al1 Al 0.60015 0.60432 0.18273 1.00000
  Al2 Al 0.20096 0.39693 0.91621 1.00000
  Cu1 Cu 0.17933 0.85257 0.00742 1.00000
  H1 H 0.51945 0.82100 0.90020 1.00000
  H2 H 0.14642 0.13998 0.83268 1.00000
  H3 H 0.39473 0.34871 0.15191 1.00000
  H4 H 0.13432 0.70648 0.78944 1.00000
  H5 H 0.86422 0.39184 0.10069 1.00000
  H6 H 0.70958 0.19875 0.59870 1.00000
  H7 H 0.25960 0.75388 0.29074 1.00000
  H8 H 0.83995 0.84566 0.12006 1.00000
  S1 S 0.65128 0.43987 0.60923 1.00000

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