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CaZn(CuH2)4

Alexandria ALEX

Alex-ID: agm007014335 · 空间群: Cm (#8)

基础信息

化学式
CaZn(CuH2)4
Alex-ID
agm007014335
元素数
4
位点数
14
空间群
Cm (#8)
晶系
monoclinic
体积
129.43
ų
晶胞参数 a
4.9660
Å
晶胞参数 b
5.0974
Å
晶胞参数 c
6.8511
Å
α 角
68.23
°
β 角
61.81
°
γ 角
59.25
°

组成

元素组成(原子分数)
组成信息
化学式
CaZn(CuH2)4
Ca
1.00 · 7.1%
Zn
1.00 · 7.1%
Cu
4.00 · 28.6%
H
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1338
eV/atom
形成能
-0.0513
eV/atom
校正后总能量
-46.5560
eV
原始总能量
-46.5560
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3185
eV
费米能级态密度
0.6149
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4D8_126_spg8

分解产物

Zn8Cu5 CaH10 CaH2 Cu

计算时间

2025-05-27 21:50:36

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: agm007014335).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007014335
data_agm007014335
_cell_length_a     4.96600
_cell_length_b     5.09739
_cell_length_c     6.85109
_cell_angle_alpha  68.22764
_cell_angle_beta   61.81360
_cell_angle_gamma  59.24513
_cell_volume       129.43205
_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 0.27487 0.37765 0.97052 1.00000
  Zn1 Zn 0.81224 0.95607 0.27505 1.00000
  Cu1 Cu 0.45162 0.68172 0.18443 1.00000
  Cu2 Cu 0.48913 0.90554 0.70057 1.00000
  Cu3 Cu 0.05850 0.95226 0.54620 1.00000
  Cu4 Cu 0.05772 0.44354 0.54635 1.00000
  H1 H 0.87213 0.20339 0.72161 1.00000
  H2 H 0.40433 0.27009 0.62583 1.00000
  H3 H 0.40688 0.70059 0.62293 1.00000
  H4 H 0.07876 0.27800 0.36636 1.00000
  H5 H 0.28143 0.86840 0.98233 1.00000
  H6 H 0.71873 0.83088 0.11871 1.00000
  H7 H 0.71674 0.33104 0.11854 1.00000
  H8 H 0.87692 0.70084 0.72058 1.00000
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