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LiZr(AlH4)2

Alexandria ALEX

Alex-ID: agm007196003 · 空间群: P-1 (#2)

基础信息

化学式
LiZr(AlH4)2
Alex-ID
agm007196003
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
96.13
ų
晶胞参数 a
5.2700
Å
晶胞参数 b
4.6271
Å
晶胞参数 c
4.7247
Å
α 角
98.47
°
β 角
104.06
°
γ 角
115.97
°

组成

元素组成(原子分数)
组成信息
化学式
LiZr(AlH4)2
Li
1.00 · 8.3%
Zr
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1342
eV/atom
形成能
-0.1838
eV/atom
校正后总能量
-46.0770
eV
原始总能量
-46.0770
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
1.3041
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1160_spg12

分解产物

Li(Zr2H5)2 ZrAl3 Li3AlH6 AlH3

计算时间

2024-01-28 13:59:51.453075

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: agm007196003).

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 agm007196003
data_agm007196003
_cell_length_a     5.27000
_cell_length_b     4.62709
_cell_length_c     4.72470
_cell_angle_alpha  98.46779
_cell_angle_beta   104.06317
_cell_angle_gamma  115.96926
_cell_volume       96.12943
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.54063 0.74723 0.30238 1.00000
  Al2 Al 0.45937 0.25277 0.69762 1.00000
  H1 H 0.73278 0.63925 0.65474 1.00000
  H2 H 0.25372 0.86308 0.32978 1.00000
  H3 H 0.26722 0.36075 0.34526 1.00000
  H4 H 0.69503 0.51131 0.13971 1.00000
  H5 H 0.30497 0.48869 0.86029 1.00000
  H6 H 0.72382 0.05984 0.15627 1.00000
  H7 H 0.27618 0.94016 0.84373 1.00000
  H8 H 0.74628 0.13692 0.67022 1.00000
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