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Na2NdGaH8

Alexandria ALEX

Alex-ID: agm007259955 · 空间群: P1 (#1)

基础信息

化学式
Na2NdGaH8
Alex-ID
agm007259955
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
142.33
ų
晶胞参数 a
3.9587
Å
晶胞参数 b
5.8419
Å
晶胞参数 c
6.4537
Å
α 角
86.73
°
β 角
72.79
°
γ 角
89.34
°

组成

元素组成(原子分数)
组成信息
化学式
Na2NdGaH8
Na
2.00 · 16.7%
Nd
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0972
eV/atom
形成能
-0.2622
eV/atom
校正后总能量
-39.5046
eV
原始总能量
-39.5046
eV

电子结构

间接带隙
2.2257
eV
直接带隙
2.7157
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1518_spg1

分解产物

NaH NdH3 NaGaH4

计算时间

2024-02-08 06:45:08

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: agm007259955).

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 agm007259955
data_agm007259955
_cell_length_a     3.95866
_cell_length_b     5.84186
_cell_length_c     6.45370
_cell_angle_alpha  86.73323
_cell_angle_beta   72.78513
_cell_angle_gamma  89.33689
_cell_volume       142.32793
_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 0.63103 0.47071 0.30989 1.00000
  Na2 Na 0.40609 0.42309 0.80302 1.00000
  Nd1 Nd 0.07629 0.01674 0.45475 1.00000
  Ga1 Ga 0.92466 0.89739 0.00590 1.00000
  H1 H 0.01609 0.36739 0.57026 1.00000
  H2 H 0.66868 0.99788 0.22638 1.00000
  H3 H 0.81917 0.64809 0.95369 1.00000
  H4 H 0.27082 0.85947 0.08324 1.00000
  H5 H 0.93309 0.09297 0.82339 1.00000
  H6 H 0.20030 0.29615 0.18099 1.00000
  H7 H 0.53070 0.16277 0.54191 1.00000
  H8 H 0.52313 0.76734 0.54659 1.00000
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