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CaH7I2

Alexandria ALEX

Alex-ID: agm006205602 · 空间群: Cm (#8)

基础信息

化学式
CaH7I2
Alex-ID
agm006205602
元素数
3
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
173.13
ų
晶胞参数 a
4.5850
Å
晶胞参数 b
6.6542
Å
晶胞参数 c
7.5473
Å
α 角
126.14
°
β 角
72.40
°
γ 角
110.09
°

组成

元素组成(原子分数)
组成信息
化学式
CaH7I2
I
2.00 · 20.0%
H
7.00 · 70.0%
Ca
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.4046
eV/atom
形成能
-0.1109
eV/atom
校正后总能量
-28.8897
eV
原始总能量
-28.8897
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
2.1528
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_1347_spg8

分解产物

Ca(HI)2 H2

计算时间

2024-02-01 07:13:53

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: agm006205602).

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 agm006205602
data_agm006205602
_cell_length_a     4.58502
_cell_length_b     6.65416
_cell_length_c     7.54731
_cell_angle_alpha  126.13505
_cell_angle_beta   72.40036
_cell_angle_gamma  110.09324
_cell_volume       173.13150
_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
  I1 I 0.41767 0.96865 0.72069 1.00000
  I2 I 0.64835 0.83290 0.12314 1.00000
  H1 H 0.90353 0.50581 0.29125 1.00000
  H2 H 0.92304 0.97539 0.71653 1.00000
  H3 H 0.71338 0.47383 0.63346 1.00000
  H4 H 0.12551 0.20217 0.54046 1.00000
  H5 H 0.54431 0.89472 0.39352 1.00000
  H6 H 0.18118 0.32861 0.54964 1.00000
  H7 H 0.76982 0.48209 0.53021 1.00000
  Ca1 Ca 0.00560 0.39320 0.96925 1.00000
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