Na2CuSiH8

Alexandria ALEX

Alex-ID: agm007432902 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Na2CuSiH8

Alex-ID

agm007432902

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

121.90

Å³

晶胞参数 a

2.9496

晶胞参数 b

4.9735

晶胞参数 c

8.7483

α 角

108.22

β 角

90.21

γ 角

90.02

组成

元素组成（原子分数）

组成信息

化学式

Na2CuSiH8

2.00 · 16.7%

1.00 · 8.3%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1619

eV/atom

形成能

0.0096

eV/atom

校正后总能量

-38.0243

原始总能量

-38.0243

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

1.1364

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_2045_spg1

分解产物

Na2CuH3 SiH20 SiH4

计算时间

2024-02-08 09:53:31

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: agm007432902).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007432902
data_agm007432902
_cell_length_a     2.94960
_cell_length_b     4.97354
_cell_length_c     8.74830
_cell_angle_alpha  108.21736
_cell_angle_beta   90.21422
_cell_angle_gamma  90.02154
_cell_volume       121.90347
_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 0.53903 0.69091 0.17971 1.00000
  Na2 Na 0.53659 0.43842 0.79718 1.00000
  Cu1 Cu 0.03443 0.03983 0.97828 1.00000
  Si1 Si 0.04352 0.28399 0.38809 1.00000
  H1 H 0.04291 0.39681 0.57883 1.00000
  H2 H 0.03546 0.72579 0.97887 1.00000
  H3 H 0.53366 0.99174 0.87712 1.00000
  H4 H 0.04335 0.57283 0.36064 1.00000
  H5 H 0.03574 0.36583 0.00346 1.00000
  H6 H 0.03940 0.10213 0.18259 1.00000
  H7 H 0.55627 0.96550 0.54889 1.00000
  H8 H 0.55963 0.92623 0.62634 1.00000

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