Al5CoH7

Alexandria ALEX

Alex-ID: agm007342231 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Al5CoH7

Alex-ID

agm007342231

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

266.74

Å³

晶胞参数 a

2.8320

晶胞参数 b

6.2482

晶胞参数 c

15.1510

α 角

92.06

β 角

84.63

γ 角

89.98

组成

元素组成（原子分数）

组成信息

化学式

Al5CoH7

10.00 · 38.5%

2.00 · 7.7%

14.00 · 53.8%

能量与稳定性

凸包上方能量

0.2095

eV/atom

形成能

-0.0002

eV/atom

校正后总能量

-97.0638

原始总能量

-97.0638

电子结构

间接带隙

0.0000

直接带隙

0.0562

费米能级态密度

5.1016

总磁矩

-0.0007

μB

其他信息

原型 ID

AB5C7_277_spg8

分解产物

Al9Co2 Al5Co2 AlH3

计算时间

2024-02-10 17:09:26

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: agm007342231).

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 agm007342231
data_agm007342231
_cell_length_a     2.83196
_cell_length_b     6.24818
_cell_length_c     15.15096
_cell_angle_alpha  92.06183
_cell_angle_beta   84.62978
_cell_angle_gamma  89.98011
_cell_volume       266.73869
_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 0.31619 0.07863 0.03497 1.00000
  Al2 Al 0.78071 0.60802 0.11422 1.00000
  Al3 Al 0.94506 0.52250 0.78099 1.00000
  Al4 Al 0.97952 0.10980 0.71280 1.00000
  Al5 Al 0.68456 0.92833 0.30206 1.00000
  Al6 Al 0.06402 0.96512 0.54283 1.00000
  Al7 Al 0.03216 0.50079 0.60843 1.00000
  Al8 Al 0.14126 0.57209 0.39040 1.00000
  Al9 Al 0.23492 0.23365 0.20230 1.00000
  Al10 Al 0.41897 0.86858 0.83438 1.00000
  Co1 Co 0.50485 0.78910 0.66247 1.00000
  Co2 Co 0.70400 0.53020 0.26459 1.00000
  H1 H 0.91794 0.06015 0.83654 1.00000
  H2 H 0.73898 0.03288 0.19508 1.00000
  H3 H 0.31302 0.55130 0.05013 1.00000
  H4 H 0.84339 0.18955 0.98123 1.00000
  H5 H 0.58983 0.08436 0.49033 1.00000
  H6 H 0.09266 0.44854 0.49054 1.00000
  H7 H 0.41270 0.44208 0.84539 1.00000
  H8 H 0.22261 0.63950 0.22749 1.00000
  H9 H 0.68298 0.30195 0.30524 1.00000
  H10 H 0.55603 0.73926 0.56154 1.00000
  H11 H 0.36093 0.87829 0.94865 1.00000
  H12 H 0.79694 0.87422 0.07208 1.00000
  H13 H 0.11021 0.81310 0.44699 1.00000
  H14 H 0.03333 0.22320 0.59833 1.00000

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