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NaGaNiH4

Alexandria ALEX

Alex-ID: agm007655032 · 空间群: Cc (#9)

基础信息

化学式
NaGaNiH4
Alex-ID
agm007655032
元素数
4
位点数
14
空间群
Cc (#9)
晶系
monoclinic
体积
157.69
ų
晶胞参数 a
4.5992
Å
晶胞参数 b
6.4784
Å
晶胞参数 c
6.4791
Å
α 角
81.86
°
β 角
64.74
°
γ 角
64.73
°

组成

元素组成(原子分数)
组成信息
化学式
NaGaNiH4
Na
2.00 · 14.3%
Ga
2.00 · 14.3%
Ni
2.00 · 14.3%
H
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1378
eV/atom
形成能
-0.1165
eV/atom
校正后总能量
-47.8139
eV
原始总能量
-47.8139
eV

电子结构

间接带隙
0.0490
eV
直接带隙
0.4658
eV
费米能级态密度
0.5868
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_1414_spg9

分解产物

NaH7 NaGaH6 Na2NiH6 Ga3Ni2

计算时间

2024-02-08 04:57:53

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: agm007655032).

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 agm007655032
data_agm007655032
_cell_length_a     4.59918
_cell_length_b     6.47836
_cell_length_c     6.47912
_cell_angle_alpha  81.85841
_cell_angle_beta   64.73543
_cell_angle_gamma  64.73474
_cell_volume       157.68625
_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 0.64989 0.37179 0.49352 1.00000
  Na2 Na 0.14988 0.99354 0.87186 1.00000
  Ga1 Ga 0.50000 0.84445 0.21951 1.00000
  Ga2 Ga 0.99994 0.71956 0.34449 1.00000
  Ni1 Ni 0.75875 0.52872 0.88371 1.00000
  Ni2 Ni 0.25873 0.38374 0.02873 1.00000
  H1 H 0.33867 0.12171 0.12222 1.00000
  H2 H 0.21401 0.41696 0.28069 1.00000
  H3 H 0.68757 0.30505 0.87080 1.00000
  H4 H 0.85114 0.43430 0.10643 1.00000
  H5 H 0.35117 0.60647 0.93434 1.00000
  H6 H 0.18761 0.37077 0.80505 1.00000
  H7 H 0.71400 0.78074 0.91692 1.00000
  H8 H 0.83865 0.62221 0.62172 1.00000
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