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Na4CrH6

Alexandria ALEX

Alex-ID: agm007336255 · 空间群: R-3m (#166)

基础信息

化学式
Na4CrH6
Alex-ID
agm007336255
元素数
3
位点数
11
空间群
R-3m (#166)
晶系
trigonal
体积
137.15
ų
晶胞参数 a
6.2518
Å
晶胞参数 b
6.2518
Å
晶胞参数 c
6.2518
Å
α 角
51.24
°
β 角
51.24
°
γ 角
51.24
°

组成

元素组成(原子分数)
组成信息
化学式
Na4CrH6
Na
4.00 · 36.4%
Cr
1.00 · 9.1%
H
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0590
eV/atom
形成能
-0.1733
eV/atom
校正后总能量
-36.2443
eV
原始总能量
-36.2443
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
1.0585
总磁矩
2.0067
μB

其他信息

原型 ID

AB4C6_128_spg12

分解产物

Na3CrH7 Cr NaH

计算时间

2024-04-22 08:10:06.283061

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: agm007336255).

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 agm007336255
data_agm007336255
_cell_length_a     6.25183
_cell_length_b     6.25183
_cell_length_c     6.25183
_cell_angle_alpha  51.24464
_cell_angle_beta   51.24464
_cell_angle_gamma  51.24464
_cell_volume       137.14532
_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 0.81933 0.81933 0.81933 1.00000
  Na2 Na 0.62439 0.62439 0.62439 1.00000
  Na3 Na 0.18067 0.18067 0.18067 1.00000
  Na4 Na 0.37561 0.37561 0.37561 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.08980 0.63500 0.08980 1.00000
  H2 H 0.63500 0.08980 0.08980 1.00000
  H3 H 0.08980 0.08980 0.63500 1.00000
  H4 H 0.91020 0.91020 0.36500 1.00000
  H5 H 0.91020 0.36500 0.91020 1.00000
  H6 H 0.36500 0.91020 0.91020 1.00000
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