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CaCuH6Pt

Alexandria ALEX

Alex-ID: agm007016322 · 空间群: Imma (#74)

基础信息

化学式
CaCuH6Pt
Alex-ID
agm007016322
元素数
4
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
225.45
ų
晶胞参数 a
7.5794
Å
晶胞参数 b
7.5794
Å
晶胞参数 c
7.5794
Å
α 角
142.02
°
β 角
120.91
°
γ 角
72.42
°

组成

元素组成(原子分数)
组成信息
化学式
CaCuH6Pt
Ca
2.00 · 11.1%
Cu
2.00 · 11.1%
H
12.00 · 66.7%
Pt
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1476
eV/atom
形成能
-0.2981
eV/atom
校正后总能量
-68.7434
eV
原始总能量
-68.7434
eV

电子结构

间接带隙
0.3759
eV
直接带隙
0.4944
eV
费米能级态密度
0.0739
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_121_spg74

分解产物

CaH6Pt Cu

计算时间

2024-01-27 23:31:49.971467

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: agm007016322).

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 agm007016322
data_agm007016322
_cell_length_a     7.57943
_cell_length_b     7.57943
_cell_length_c     7.57943
_cell_angle_alpha  142.02420
_cell_angle_beta   120.91498
_cell_angle_gamma  72.42005
_cell_volume       225.45007
_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 0.24128 0.99128 0.25000 1.00000
  Ca2 Ca 0.75872 0.00872 0.75000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  H1 H 0.24766 0.49766 0.75000 1.00000
  H2 H 0.57785 0.82785 0.75000 1.00000
  H3 H 0.59722 0.83286 0.23473 1.00000
  H4 H 0.09813 0.36249 0.26527 1.00000
  H5 H 0.59722 0.36249 0.76436 1.00000
  H6 H 0.09813 0.83286 0.73564 1.00000
  H7 H 0.75234 0.50234 0.25000 1.00000
  H8 H 0.42215 0.17215 0.25000 1.00000
  H9 H 0.40278 0.16714 0.76527 1.00000
  H10 H 0.90187 0.63751 0.73473 1.00000
  H11 H 0.40278 0.63751 0.23564 1.00000
  H12 H 0.90187 0.16714 0.26436 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
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