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Ca12InH6

Alexandria ALEX

Alex-ID: agm006609481 · 空间群: R-3 (#148)

基础信息

化学式
Ca12InH6
Alex-ID
agm006609481
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
501.55
ų
晶胞参数 a
8.9439
Å
晶胞参数 b
8.9439
Å
晶胞参数 c
8.9439
Å
α 角
111.65
°
β 角
111.65
°
γ 角
111.65
°

组成

元素组成(原子分数)
组成信息
化学式
Ca12InH6
Ca
12.00 · 63.2%
In
1.00 · 5.3%
H
6.00 · 31.6%

能量与稳定性

凸包上方能量
0.0855
eV/atom
形成能
-0.2888
eV/atom
校正后总能量
-51.7196
eV
原始总能量
-51.7196
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
10.1524
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C12_58_spg166

分解产物

Ca8In3 Ca CaH2

计算时间

2024-02-28 07:17:58.205812

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: agm006609481).

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 agm006609481
data_agm006609481
_cell_length_a     8.94389
_cell_length_b     8.94389
_cell_length_c     8.94389
_cell_angle_alpha  111.64549
_cell_angle_beta   111.64549
_cell_angle_gamma  111.64549
_cell_volume       501.55328
_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 0.32234 0.18987 0.51932 1.00000
  Ca2 Ca 0.18987 0.51932 0.32234 1.00000
  Ca3 Ca 0.51932 0.32234 0.18987 1.00000
  Ca4 Ca 0.67766 0.81013 0.48068 1.00000
  Ca5 Ca 0.81013 0.48068 0.67766 1.00000
  Ca6 Ca 0.48068 0.67766 0.81013 1.00000
  Ca7 Ca 0.11215 0.84577 0.66584 1.00000
  Ca8 Ca 0.33416 0.88785 0.15423 1.00000
  Ca9 Ca 0.15423 0.33416 0.88785 1.00000
  Ca10 Ca 0.88785 0.15423 0.33416 1.00000
  Ca11 Ca 0.66584 0.11215 0.84577 1.00000
  Ca12 Ca 0.84577 0.66584 0.11215 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.22637 0.38977 0.50395 1.00000
  H2 H 0.61023 0.49605 0.77363 1.00000
  H3 H 0.49605 0.77363 0.61023 1.00000
  H4 H 0.77363 0.61023 0.49605 1.00000
  H5 H 0.38977 0.50395 0.22637 1.00000
  H6 H 0.50395 0.22637 0.38977 1.00000
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