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Ca2CuH6Pt

Alexandria ALEX

Alex-ID: agm008149136 · 空间群: R-3m (#166)

基础信息

化学式
Ca2CuH6Pt
Alex-ID
agm008149136
元素数
4
位点数
20
空间群
R-3m (#166)
晶系
trigonal
体积
211.14
ų
晶胞参数 a
9.5680
Å
晶胞参数 b
9.5680
Å
晶胞参数 c
9.5680
Å
α 角
31.41
°
β 角
31.41
°
γ 角
31.41
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2CuH6Pt
Ca
4.00 · 20.0%
Cu
2.00 · 10.0%
H
12.00 · 60.0%
Pt
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.1365
eV/atom
形成能
-0.4095
eV/atom
校正后总能量
-75.5713
eV
原始总能量
-75.5713
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0867
eV
费米能级态密度
3.0838
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_594_spg166

分解产物

CaH4Pt CaH2 Cu

计算时间

2024-02-10 16:04:45

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: agm008149136).

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 agm008149136
data_agm008149136
_cell_length_a     9.56795
_cell_length_b     9.56795
_cell_length_c     9.56795
_cell_angle_alpha  31.40702
_cell_angle_beta   31.40702
_cell_angle_gamma  31.40701
_cell_volume       211.14218
_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 0.12283 0.12283 0.12283 1.00000
  Ca2 Ca 0.87717 0.87717 0.87717 1.00000
  Ca3 Ca 0.29292 0.29292 0.29292 1.00000
  Ca4 Ca 0.70708 0.70708 0.70708 1.00000
  Cu1 Cu 0.40547 0.40547 0.40547 1.00000
  Cu2 Cu 0.59453 0.59453 0.59453 1.00000
  H1 H 0.13828 0.62010 0.62010 1.00000
  H2 H 0.62010 0.62010 0.13828 1.00000
  H3 H 0.62010 0.13828 0.62010 1.00000
  H4 H 0.86172 0.37990 0.37990 1.00000
  H5 H 0.37990 0.37990 0.86172 1.00000
  H6 H 0.37990 0.86172 0.37990 1.00000
  H7 H 0.28965 0.79375 0.79375 1.00000
  H8 H 0.79375 0.79375 0.28965 1.00000
  H9 H 0.79375 0.28965 0.79375 1.00000
  H10 H 0.71035 0.20625 0.20625 1.00000
  H11 H 0.20625 0.20625 0.71035 1.00000
  H12 H 0.20625 0.71035 0.20625 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
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