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LiNd2(HO)6

Alexandria ALEX

Alex-ID: agm005290680 · 空间群: Pm (#6)

基础信息

化学式
LiNd2(HO)6
Alex-ID
agm005290680
元素数
4
位点数
15
空间群
Pm (#6)
晶系
monoclinic
体积
197.66
ų
晶胞参数 a
3.8440
Å
晶胞参数 b
6.6791
Å
晶胞参数 c
7.7556
Å
α 角
83.06
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LiNd2(HO)6
Li
1.00 · 6.7%
Nd
2.00 · 13.3%
H
6.00 · 40.0%
O
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.1193
eV/atom
形成能
-2.0932
eV/atom
校正后总能量
-92.0445
eV
原始总能量
-87.8308
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
0.3119
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6D6_58_spg6

分解产物

Nd(HO)3 H4O NdHO2 LiHO

计算时间

2023-05-06 21:49:08.357452

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: agm005290680).

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 agm005290680
data_agm005290680
_cell_length_a     3.84403
_cell_length_b     6.67913
_cell_length_c     7.75561
_cell_angle_alpha  83.05964
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.66410
_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 0.50000 0.56410 0.94822 1.00000
  Nd1 Nd 0.00000 0.75139 0.55365 1.00000
  Nd2 Nd 0.50000 0.26768 0.40054 1.00000
  H1 H 0.00000 0.03908 0.21684 1.00000
  H2 H 0.00000 0.31062 0.69432 1.00000
  H3 H 0.00000 0.77954 0.91849 1.00000
  H4 H 0.50000 0.98133 0.74560 1.00000
  H5 H 0.50000 0.71970 0.26659 1.00000
  H6 H 0.50000 0.21271 0.04559 1.00000
  O1 O 0.00000 0.05555 0.34165 1.00000
  O2 O 0.00000 0.37885 0.57488 1.00000
  O3 O 0.00000 0.66194 0.85183 1.00000
  O4 O 0.50000 0.96016 0.62160 1.00000
  O5 O 0.50000 0.64297 0.38380 1.00000
  O6 O 0.50000 0.33063 0.11015 1.00000
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