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LiNb(CdH4)2

Alexandria ALEX

Alex-ID: agm007444017 · 空间群: P-1 (#2)

基础信息

化学式
LiNb(CdH4)2
Alex-ID
agm007444017
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
109.17
ų
晶胞参数 a
3.2192
Å
晶胞参数 b
5.9447
Å
晶胞参数 c
6.5856
Å
α 角
75.00
°
β 角
66.99
°
γ 角
72.48
°

组成

元素组成(原子分数)
组成信息
化学式
LiNb(CdH4)2
Li
1.00 · 8.3%
Nb
1.00 · 8.3%
Cd
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2256
eV/atom
形成能
0.0332
eV/atom
校正后总能量
-39.3506
eV
原始总能量
-39.3506
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0321
eV
费米能级态密度
0.9369
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_513_spg2

分解产物

LiH NbH2 Cd CdH4

计算时间

2025-05-27 07:47:41

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: agm007444017).

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 agm007444017
data_agm007444017
_cell_length_a     3.21915
_cell_length_b     5.94474
_cell_length_c     6.58564
_cell_angle_alpha  74.99607
_cell_angle_beta   66.98593
_cell_angle_gamma  72.47551
_cell_volume       109.17495
_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 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50372 0.43668 0.71516 1.00000
  Cd2 Cd 0.49628 0.56332 0.28484 1.00000
  H1 H 0.66204 0.88228 0.87876 1.00000
  H2 H 0.87022 0.35154 0.91658 1.00000
  H3 H 0.23719 0.10080 0.67758 1.00000
  H4 H 0.33796 0.11772 0.12124 1.00000
  H5 H 0.76281 0.89920 0.32242 1.00000
  H6 H 0.12978 0.64846 0.08342 1.00000
  H7 H 0.71207 0.22024 0.22048 1.00000
  H8 H 0.28793 0.77976 0.77952 1.00000
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