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CaCu3H8

Alexandria ALEX

Alex-ID: agm007162409 · 空间群: R-3 (#148)

基础信息

化学式
CaCu3H8
Alex-ID
agm007162409
元素数
3
位点数
12
空间群
R-3 (#148)
晶系
trigonal
体积
100.39
ų
晶胞参数 a
6.2619
Å
晶胞参数 b
6.2619
Å
晶胞参数 c
6.2619
Å
α 角
42.23
°
β 角
42.23
°
γ 角
42.23
°

组成

元素组成(原子分数)
组成信息
化学式
CaCu3H8
Ca
1.00 · 8.3%
Cu
3.00 · 25.0%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2559
eV/atom
形成能
0.0503
eV/atom
校正后总能量
-39.7966
eV
原始总能量
-39.7966
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.6748
总磁矩
-0.0002
μB

其他信息

原型 ID

AB3C8_226_spg148

分解产物

CaH10 Cu CaH2

计算时间

2024-08-07 23:25:01.450452

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: agm007162409).

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 agm007162409
data_agm007162409
_cell_length_a     6.26187
_cell_length_b     6.26187
_cell_length_c     6.26187
_cell_angle_alpha  42.23283
_cell_angle_beta   42.23283
_cell_angle_gamma  42.23283
_cell_volume       100.38829
_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 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.28269 0.28269 0.28269 1.00000
  Cu3 Cu 0.71731 0.71731 0.71731 1.00000
  H1 H 0.19031 0.19031 0.19031 1.00000
  H2 H 0.91425 0.26346 0.65503 1.00000
  H3 H 0.80969 0.80969 0.80969 1.00000
  H4 H 0.26346 0.65503 0.91425 1.00000
  H5 H 0.73654 0.34497 0.08575 1.00000
  H6 H 0.65503 0.91425 0.26346 1.00000
  H7 H 0.34497 0.08575 0.73654 1.00000
  H8 H 0.08575 0.73654 0.34497 1.00000
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