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Ca(H3Pt)2

Alexandria ALEX

Alex-ID: agm007016486 · 空间群: Imma (#74)

基础信息

化学式
Ca(H3Pt)2
Alex-ID
agm007016486
元素数
3
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
191.81
ų
晶胞参数 a
6.7332
Å
晶胞参数 b
6.7332
Å
晶胞参数 c
6.7332
Å
α 角
131.24
°
β 角
120.04
°
γ 角
80.81
°

组成

元素组成(原子分数)
组成信息
化学式
Ca(H3Pt)2
Ca
2.00 · 11.1%
H
12.00 · 66.7%
Pt
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1884
eV/atom
形成能
-0.2574
eV/atom
校正后总能量
-71.8662
eV
原始总能量
-71.8662
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
2.9773
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_92_spg15

分解产物

CaH6Pt Pt

计算时间

2025-05-27 01:04:32

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: agm007016486).

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 agm007016486
data_agm007016486
_cell_length_a     6.73322
_cell_length_b     6.73322
_cell_length_c     6.73322
_cell_angle_alpha  131.23601
_cell_angle_beta   120.03868
_cell_angle_gamma  80.80780
_cell_volume       191.80921
_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 0.18756 0.43756 0.75000 1.00000
  Ca2 Ca 0.81244 0.56244 0.25000 1.00000
  H1 H 0.19007 0.94007 0.25000 1.00000
  H2 H 0.59537 0.34537 0.25000 1.00000
  H3 H 0.56729 0.33576 0.66193 1.00000
  H4 H 0.17383 0.90536 0.83807 1.00000
  H5 H 0.56729 0.90536 0.23153 1.00000
  H6 H 0.17383 0.33576 0.26847 1.00000
  H7 H 0.80993 0.05993 0.75000 1.00000
  H8 H 0.40463 0.65463 0.75000 1.00000
  H9 H 0.43271 0.66424 0.33807 1.00000
  H10 H 0.82617 0.09464 0.16193 1.00000
  H11 H 0.43271 0.09464 0.76847 1.00000
  H12 H 0.82617 0.66424 0.73153 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
  Pt4 Pt 0.50000 0.00000 0.50000 1.00000
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