CaAl(CuH4)2

Alexandria ALEX

Alex-ID: agm007604967 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CaAl(CuH4)2

Alex-ID

agm007604967

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

113.48

Å³

晶胞参数 a

4.4272

晶胞参数 b

4.2005

晶胞参数 c

6.5095

α 角

84.35

β 角

106.94

γ 角

101.20

组成

元素组成（原子分数）

组成信息

化学式

CaAl(CuH4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1788

eV/atom

形成能

-0.0734

eV/atom

校正后总能量

-40.8662

原始总能量

-40.8662

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

1.4549

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_196_spg2

分解产物

Ca2AlH7 AlCu3 CaH10 CaAlH5

计算时间

2024-08-07 23:22:29.284011

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: agm007604967).

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 agm007604967
data_agm007604967
_cell_length_a     4.42721
_cell_length_b     4.20052
_cell_length_c     6.50949
_cell_angle_alpha  84.34761
_cell_angle_beta   106.93857
_cell_angle_gamma  101.20349
_cell_volume       113.48267
_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
  Ca1 Ca 0.00000 0.50000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.25281 0.99147 0.67649 1.00000
  Cu2 Cu 0.74719 0.00853 0.32351 1.00000
  H1 H 0.16259 0.06003 0.88903 1.00000
  H2 H 0.88790 0.75963 0.55584 1.00000
  H3 H 0.83741 0.93997 0.11097 1.00000
  H4 H 0.43159 0.67447 0.72245 1.00000
  H5 H 0.56841 0.32553 0.27755 1.00000
  H6 H 0.62415 0.21262 0.69989 1.00000
  H7 H 0.37585 0.78738 0.30011 1.00000
  H8 H 0.11210 0.24037 0.44416 1.00000

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