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Li2Al3NiH12

Alexandria ALEX

Alex-ID: agm096948320 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
Li2Al3NiH12
Alex-ID
agm096948320
元素数
4
位点数
54
空间群
Cm (#8)
晶系
monoclinic
体积
505.36
ų
晶胞参数 a
6.3203
Å
晶胞参数 b
6.3198
Å
晶胞参数 c
14.7912
Å
α 角
80.05
°
β 角
99.94
°
γ 角
119.18
°

组成

元素组成（原子分数）
组成信息
化学式
Li2Al3NiH12
Li
6.00 · 11.1%
Al
9.00 · 16.7%
Ni
3.00 · 5.6%
H
36.00 · 66.7%

能量与稳定性

凸包上方能量
0.1111
eV/atom
形成能
-0.1375
eV/atom
校正后总能量
-186.6006
eV
原始总能量
-186.6006
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0157
eV
费米能级态密度
3.0015
总磁矩
0.0735
μB

其他信息

原型 ID

AB2C3D12_680_spg8

分解产物

Al4Ni3 AlH9 Li3AlH6 AlH3

计算时间

2025-05-26 14:22:06

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: agm096948320).

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 agm096948320
data_agm096948320
_cell_length_a     6.32031
_cell_length_b     6.31981
_cell_length_c     14.79121
_cell_angle_alpha  80.05203
_cell_angle_beta   99.94302
_cell_angle_gamma  119.18429
_cell_volume       505.35933
_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 0.19080 0.26674 0.33723 1.00000
  Li2 Li 0.26504 0.19106 0.66021 1.00000
  Li3 Li 0.75358 0.67973 0.65925 1.00000
  Li4 Li 0.99572 0.45828 0.99210 1.00000
  Li5 Li 0.48879 0.95456 0.99124 1.00000
  Li6 Li 0.67635 0.75032 0.33691 1.00000
  Al1 Al 0.96871 0.47217 0.50016 1.00000
  Al2 Al 0.46922 0.47344 0.49952 1.00000
  Al3 Al 0.47056 0.97422 0.50012 1.00000
  Al4 Al 0.61781 0.83190 0.82481 1.00000
  Al5 Al 0.13252 0.81285 0.83195 1.00000
  Al6 Al 0.11361 0.32780 0.82483 1.00000
  Al7 Al 0.32646 0.11822 0.17303 1.00000
  Al8 Al 0.82175 0.12251 0.17015 1.00000
  Al9 Al 0.82685 0.61883 0.17264 1.00000
  Ni1 Ni 0.94191 0.00297 0.01361 1.00000
  Ni2 Ni 0.71207 0.23093 0.32876 1.00000
  Ni3 Ni 0.23269 0.71173 0.67415 1.00000
  H1 H 0.99233 0.58938 0.60180 1.00000
  H2 H 0.95103 0.35379 0.39966 1.00000
  H3 H 0.55222 0.39142 0.61123 1.00000
  H4 H 0.38838 0.55465 0.38778 1.00000
  H5 H 0.35422 0.95186 0.60178 1.00000
  H6 H 0.58810 0.99179 0.39944 1.00000
  H7 H 0.71132 0.85893 0.94443 1.00000
  H8 H 0.51790 0.77924 0.70947 1.00000
  H9 H 0.17016 0.77710 0.95021 1.00000
  H10 H 0.10087 0.84286 0.70945 1.00000
  H11 H 0.08718 0.23283 0.94427 1.00000
  H12 H 0.16577 0.42710 0.70950 1.00000
  H13 H 0.43258 0.15501 0.28936 1.00000
  H14 H 0.21457 0.09382 0.05702 1.00000
  H15 H 0.84015 0.10171 0.29233 1.00000
  H16 H 0.80994 0.13693 0.04743 1.00000
  H17 H 0.79080 0.51111 0.28899 1.00000
  H18 H 0.85229 0.72994 0.05657 1.00000
  H19 H 0.93293 0.43621 0.13817 1.00000
  H20 H 0.98248 0.49227 0.84964 1.00000
  H21 H 0.52303 0.42177 0.13551 1.00000
  H22 H 0.40990 0.53562 0.86797 1.00000
  H23 H 0.50840 0.01231 0.13778 1.00000
  H24 H 0.45321 0.96356 0.84900 1.00000
  H25 H 0.58501 0.76027 0.53859 1.00000
  H26 H 0.71884 0.80904 0.20069 1.00000
  H27 H 0.19216 0.75056 0.45160 1.00000
  H28 H 0.12834 0.81663 0.21020 1.00000
  H29 H 0.18280 0.35793 0.53886 1.00000
  H30 H 0.13491 0.22511 0.20103 1.00000
  H31 H 0.22076 0.12413 0.81539 1.00000
  H32 H 0.35439 0.18582 0.46145 1.00000
  H33 H 0.82184 0.12374 0.78535 1.00000
  H34 H 0.74830 0.19457 0.55000 1.00000
  H35 H 0.82155 0.72471 0.81597 1.00000
  H36 H 0.75692 0.58803 0.46144 1.00000
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