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Na2CeH8Au

Alexandria ALEX

Alex-ID: agm090837249 · 空间群: P-1 (#2)

基础信息

化学式
Na2CeH8Au
Alex-ID
agm090837249
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
139.07
ų
晶胞参数 a
3.7908
Å
晶胞参数 b
6.6249
Å
晶胞参数 c
6.1754
Å
α 角
111.31
°
β 角
99.13
°
γ 角
98.46
°

组成

元素组成(原子分数)
组成信息
化学式
Na2CeH8Au
Na
2.00 · 16.7%
Ce
1.00 · 8.3%
H
8.00 · 66.7%
Au
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1347
eV/atom
形成能
-0.2108
eV/atom
校正后总能量
-40.2971
eV
原始总能量
-40.2971
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0112
eV
费米能级态密度
4.0298
总磁矩
0.6046
μB

其他信息

原型 ID

ABC2D8_35_spg2

分解产物

NaH7 NaH2Au NaH CeH3

计算时间

2025-05-27 08:21:36

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: agm090837249).

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 agm090837249
data_agm090837249
_cell_length_a     3.79077
_cell_length_b     6.62487
_cell_length_c     6.17538
_cell_angle_alpha  111.30593
_cell_angle_beta   99.12926
_cell_angle_gamma  98.46300
_cell_volume       139.07331
_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
  Na1 Na 0.78774 0.45883 0.19399 1.00000
  Na2 Na 0.21226 0.54117 0.80601 1.00000
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  H1 H 0.93580 0.86721 0.18631 1.00000
  H2 H 0.06420 0.13279 0.81369 1.00000
  H3 H 0.04734 0.19434 0.51788 1.00000
  H4 H 0.95266 0.80566 0.48212 1.00000
  H5 H 0.34643 0.64190 0.22669 1.00000
  H6 H 0.65357 0.35810 0.77331 1.00000
  H7 H 0.59640 0.85305 0.80477 1.00000
  H8 H 0.40360 0.14695 0.19523 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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