导航

HEAS Data Platform · 材料科学计算数据库

K2NaMgH5

Alexandria ALEX

Alex-ID: agm005158376 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2NaMgH5
Alex-ID
agm005158376
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
292.09
ų
晶胞参数 a
3.5812
Å
晶胞参数 b
7.3150
Å
晶胞参数 c
11.4998
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.17
°

组成

元素组成(原子分数)
组成信息
化学式
K2NaMgH5
K
4.00 · 22.2%
Na
2.00 · 11.1%
Mg
2.00 · 11.1%
H
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0585
eV/atom
形成能
-0.2606
eV/atom
校正后总能量
-47.3236
eV
原始总能量
-47.3236
eV

电子结构

间接带隙
3.4447
eV
直接带隙
3.4859
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_216_spg36

分解产物

NaH K2MgH4

计算时间

2023-01-07 21:33:51.112251

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: agm005158376).

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 agm005158376
data_agm005158376
_cell_length_a     3.58123
_cell_length_b     7.31502
_cell_length_c     11.49984
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.16920
_cell_volume       292.09401
_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
  K1 K 0.84727 0.69453 0.81162 1.00000
  K2 K 0.10057 0.20114 0.68588 1.00000
  K3 K 0.15273 0.30547 0.31162 1.00000
  K4 K 0.89943 0.79886 0.18588 1.00000
  Na1 Na 0.78936 0.57873 0.52611 1.00000
  Na2 Na 0.21064 0.42127 0.02611 1.00000
  Mg1 Mg 0.52778 0.05556 0.94688 1.00000
  Mg2 Mg 0.47222 0.94444 0.44688 1.00000
  H1 H 0.39116 0.78232 0.99927 1.00000
  H2 H 0.66300 0.32600 0.89809 1.00000
  H3 H 0.48889 0.97777 0.79097 1.00000
  H4 H 0.28267 0.56534 0.65388 1.00000
  H5 H 0.95754 0.91507 0.51127 1.00000
  H6 H 0.60884 0.21768 0.49927 1.00000
  H7 H 0.33700 0.67400 0.39809 1.00000
  H8 H 0.51111 0.02223 0.29097 1.00000
  H9 H 0.71733 0.43466 0.15388 1.00000
  H10 H 0.04246 0.08493 0.01127 1.00000
获取直接链接