导航

HEAS Data Platform · 材料科学计算数据库

BaZn2CdH8

Alexandria ALEX

Alex-ID: agm004875687 · 空间群: C2/m (#12)

基础信息

化学式
BaZn2CdH8
Alex-ID
agm004875687
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
144.22
ų
晶胞参数 a
5.1333
Å
晶胞参数 b
5.3136
Å
晶胞参数 c
6.8196
Å
α 角
65.13
°
β 角
67.89
°
γ 角
61.12
°

组成

元素组成(原子分数)
组成信息
化学式
BaZn2CdH8
Ba
1.00 · 8.3%
Zn
2.00 · 16.7%
Cd
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1216
eV/atom
形成能
-0.1199
eV/atom
校正后总能量
-32.7596
eV
原始总能量
-32.7596
eV

电子结构

间接带隙
1.3438
eV
直接带隙
1.9026
eV
费米能级态密度
-0.0002
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_328_spg12

分解产物

BaZnH4 Zn CdH4

计算时间

2023-01-01 22:27:39.439063

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: agm004875687).

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 agm004875687
data_agm004875687
_cell_length_a     5.13333
_cell_length_b     5.31364
_cell_length_c     6.81963
_cell_angle_alpha  65.13017
_cell_angle_beta   67.89132
_cell_angle_gamma  61.11630
_cell_volume       144.21669
_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
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.28469 0.26634 0.16428 1.00000
  Zn2 Zn 0.71531 0.73366 0.83572 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  H1 H 0.90607 0.50473 0.68312 1.00000
  H2 H 0.67077 0.56398 0.09447 1.00000
  H3 H 0.09393 0.49527 0.31688 1.00000
  H4 H 0.32923 0.43602 0.90553 1.00000
  H5 H 0.61698 0.02295 0.24533 1.00000
  H6 H 0.38302 0.97705 0.75467 1.00000
  H7 H 0.11475 0.02295 0.24533 1.00000
  H8 H 0.88525 0.97705 0.75467 1.00000
获取直接链接