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LiNb(H3Au)2

Alexandria ALEX

Alex-ID: agm007463311 · 空间群: C2/c (#15)

基础信息

化学式
LiNb(H3Au)2
Alex-ID
agm007463311
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
187.57
ų
晶胞参数 a
5.7678
Å
晶胞参数 b
5.7678
Å
晶胞参数 c
5.6697
Å
α 角
90.38
°
β 角
90.38
°
γ 角
83.98
°

组成

元素组成(原子分数)
组成信息
化学式
LiNb(H3Au)2
Li
2.00 · 10.0%
Nb
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1959
eV/atom
形成能
-0.0403
eV/atom
校正后总能量
-76.7598
eV
原始总能量
-76.7598
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2022
eV
费米能级态密度
1.4488
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_1049_spg15

分解产物

LiH2Au NbH2 LiAu3 H6Au

计算时间

2024-02-08 22:21:55

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: agm007463311).

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 agm007463311
data_agm007463311
_cell_length_a     5.76779
_cell_length_b     5.76779
_cell_length_c     5.66974
_cell_angle_alpha  90.38237
_cell_angle_beta   90.38237
_cell_angle_gamma  83.98328
_cell_volume       187.57098
_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 0.47890 0.52110 0.75000 1.00000
  Li2 Li 0.52110 0.47890 0.25000 1.00000
  Nb1 Nb 0.87696 0.12304 0.75000 1.00000
  Nb2 Nb 0.12304 0.87696 0.25000 1.00000
  H1 H 0.66960 0.85534 0.75616 1.00000
  H2 H 0.14466 0.33040 0.74384 1.00000
  H3 H 0.33040 0.14466 0.24384 1.00000
  H4 H 0.85534 0.66960 0.25616 1.00000
  H5 H 0.06734 0.14937 0.46315 1.00000
  H6 H 0.85063 0.93266 0.03685 1.00000
  H7 H 0.93266 0.85063 0.53685 1.00000
  H8 H 0.14937 0.06734 0.96315 1.00000
  H9 H 0.66715 0.31682 0.93742 1.00000
  H10 H 0.68318 0.33285 0.56258 1.00000
  H11 H 0.33285 0.68318 0.06258 1.00000
  H12 H 0.31682 0.66715 0.43742 1.00000
  Au1 Au 0.98397 0.38431 0.23124 1.00000
  Au2 Au 0.61569 0.01603 0.26876 1.00000
  Au3 Au 0.01603 0.61569 0.76876 1.00000
  Au4 Au 0.38431 0.98397 0.73124 1.00000
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