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Na2CrH7

Alexandria ALEX

Alex-ID: agm006203345 · 空间群: Cm (#8)

基础信息

化学式
Na2CrH7
Alex-ID
agm006203345
元素数
3
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
77.81
ų
晶胞参数 a
4.3624
Å
晶胞参数 b
3.0652
Å
晶胞参数 c
8.7941
Å
α 角
108.77
°
β 角
84.06
°
γ 角
134.70
°

组成

元素组成(原子分数)
组成信息
化学式
Na2CrH7
H
7.00 · 70.0%
Cr
1.00 · 10.0%
Na
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1336
eV/atom
形成能
-0.0498
eV/atom
校正后总能量
-35.4372
eV
原始总能量
-35.4372
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
0.6027
总磁矩
1.0035
μB

其他信息

原型 ID

AB2C7_1064_spg8

分解产物

Na3CrH8 NaH7 CrH

计算时间

2023-11-22 00:51:24

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: agm006203345).

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 agm006203345
data_agm006203345
_cell_length_a     4.36237
_cell_length_b     3.06523
_cell_length_c     8.79410
_cell_angle_alpha  108.76708
_cell_angle_beta   84.05908
_cell_angle_gamma  134.69938
_cell_volume       77.81299
_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
  H1 H 0.05048 0.57921 0.20412 1.00000
  H2 H 0.85095 0.00223 0.79795 1.00000
  H3 H 0.39872 0.63868 0.89426 1.00000
  H4 H 0.99834 0.92952 0.09865 1.00000
  H5 H 0.70400 0.52658 0.51290 1.00000
  H6 H 0.49787 0.92855 0.09663 1.00000
  H7 H 0.89803 0.63900 0.89269 1.00000
  Cr1 Cr 0.94978 0.28915 0.99861 1.00000
  Na1 Na 0.28212 0.79611 0.66378 1.00000
  Na2 Na 0.60211 0.72835 0.30858 1.00000
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