NaCdH3

Alexandria ALEX

Alex-ID: agm002153293 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

NaCdH3

Alex-ID

agm002153293

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

241.32

Å³

晶胞参数 a

5.4125

晶胞参数 b

5.6844

晶胞参数 c

7.8436

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

NaCdH3

4.00 · 20.0%

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.1101

eV/atom

形成能

-0.0289

eV/atom

校正后总能量

-48.4257

原始总能量

-48.4257

电子结构

间接带隙

0.6841

直接带隙

0.6887

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_7_spg63

分解产物

Na2Cd11 NaH7 NaH

计算时间

2017-04-17 19:41:54

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: agm002153293).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm002153293
data_agm002153293
_cell_length_a     5.41247
_cell_length_b     5.68438
_cell_length_c     7.84365
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.32204
_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 0.01002 0.04941 0.25000 1.00000
  Na2 Na 0.48998 0.54941 0.25000 1.00000
  Na3 Na 0.51002 0.45059 0.75000 1.00000
  Na4 Na 0.98998 0.95059 0.75000 1.00000
  H1 H 0.20571 0.80872 0.05173 1.00000
  H2 H 0.29429 0.30872 0.44827 1.00000
  H3 H 0.79429 0.19128 0.94827 1.00000
  H4 H 0.59827 0.96656 0.25000 1.00000
  H5 H 0.90173 0.46656 0.25000 1.00000
  H6 H 0.29429 0.30872 0.05173 1.00000
  H7 H 0.70571 0.69128 0.55173 1.00000
  H8 H 0.70571 0.69128 0.94827 1.00000
  H9 H 0.40173 0.03344 0.75000 1.00000
  H10 H 0.79429 0.19128 0.55173 1.00000
  H11 H 0.09827 0.53344 0.75000 1.00000
  H12 H 0.20571 0.80872 0.44827 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Cd4 Cd 0.50000 0.00000 0.50000 1.00000

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