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Li2Ca5H2

Alexandria ALEX

Alex-ID: agm006507698 · 空间群: Imma (#74)

基础信息

化学式
Li2Ca5H2
Alex-ID
agm006507698
元素数
3
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
491.84
ų
晶胞参数 a
10.4925
Å
晶胞参数 b
10.4925
Å
晶胞参数 c
10.4925
Å
α 角
139.74
°
β 角
138.29
°
γ 角
59.36
°

组成

元素组成(原子分数)
组成信息
化学式
Li2Ca5H2
Li
4.00 · 22.2%
Ca
10.00 · 55.6%
H
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0878
eV/atom
形成能
-0.1352
eV/atom
校正后总能量
-43.0685
eV
原始总能量
-43.0685
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0325
eV
费米能级态密度
11.2242
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_202_spg46

分解产物

Li2Ca CaH2 Ca

计算时间

2024-02-27 00:11:19

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: agm006507698).

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 agm006507698
data_agm006507698
_cell_length_a     10.49255
_cell_length_b     10.49255
_cell_length_c     10.49255
_cell_angle_alpha  139.74069
_cell_angle_beta   138.29034
_cell_angle_gamma  59.35925
_cell_volume       491.83629
_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
  Li1 Li 0.37113 0.37003 0.00109 1.00000
  Li2 Li 0.62887 0.62997 0.99891 1.00000
  Li3 Li 0.86894 0.87003 0.99891 1.00000
  Li4 Li 0.13106 0.12997 0.00109 1.00000
  Ca1 Ca 0.26953 0.26953 0.50000 1.00000
  Ca2 Ca 0.73047 0.23047 0.00000 1.00000
  Ca3 Ca 0.26953 0.76953 0.00000 1.00000
  Ca4 Ca 0.73047 0.73047 0.50000 1.00000
  Ca5 Ca 0.27287 0.85650 0.41638 1.00000
  Ca6 Ca 0.72713 0.14350 0.58362 1.00000
  Ca7 Ca 0.94012 0.35650 0.58362 1.00000
  Ca8 Ca 0.05988 0.64350 0.41638 1.00000
  Ca9 Ca 0.50000 0.50000 0.50000 1.00000
  Ca10 Ca 0.50000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.50000 0.50000 1.00000
  H3 H 0.31159 0.75000 0.56159 1.00000
  H4 H 0.68841 0.25000 0.43841 1.00000
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