导航

HEAS Data Platform · 材料科学计算数据库

BaAcHg14

Alexandria ALEX

Alex-ID: agm005758840 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
BaAcHg14
Alex-ID
agm005758840
元素数
3
位点数
32
空间群
Immm (#71)
晶系
orthorhombic
体积
961.45
ų
晶胞参数 a
13.0619
Å
晶胞参数 b
9.3068
Å
晶胞参数 c
13.1366
Å
α 角
65.24
°
β 角
41.62
°
γ 角
69.62
°

组成

元素组成（原子分数）
组成信息
化学式
BaAcHg14
Ba
2.00 · 6.3%
Ac
2.00 · 6.3%
Hg
28.00 · 87.5%

能量与稳定性

凸包上方能量
0.0527
eV/atom
形成能
-0.1419
eV/atom
校正后总能量
-26.7087
eV
原始总能量
-26.7087
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0132
eV
费米能级态密度
14.9959
总磁矩
0.0000
μB

其他信息

原型 ID

ABC14_26_spg71

分解产物

BaHg4 AcHg3 Hg

计算时间

2023-07-18 17:02:48.803139

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: agm005758840).

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 agm005758840
data_agm005758840
_cell_length_a     13.06189
_cell_length_b     9.30679
_cell_length_c     13.13663
_cell_angle_alpha  65.24085
_cell_angle_beta   41.61517
_cell_angle_gamma  69.62194
_cell_volume       961.44504
_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 0.25003 0.50004 0.99996 1.00000
  Ba2 Ba 0.74997 0.49996 0.00004 1.00000
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Ac2 Ac 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.62624 0.36818 0.37636 1.00000
  Hg2 Hg 0.37376 0.63182 0.62364 1.00000
  Hg3 Hg 0.12922 0.87636 0.86818 1.00000
  Hg4 Hg 0.87078 0.12364 0.13182 1.00000
  Hg5 Hg 0.12606 0.36838 0.37644 1.00000
  Hg6 Hg 0.87394 0.63162 0.62356 1.00000
  Hg7 Hg 0.62912 0.87644 0.86838 1.00000
  Hg8 Hg 0.37088 0.12356 0.13162 1.00000
  Hg9 Hg 0.14409 0.10576 0.60578 1.00000
  Hg10 Hg 0.85591 0.89424 0.39422 1.00000
  Hg11 Hg 0.64437 0.10578 0.60576 1.00000
  Hg12 Hg 0.35563 0.89422 0.39424 1.00000
  Hg13 Hg 0.66827 0.71936 0.21878 1.00000
  Hg14 Hg 0.60651 0.28158 0.78045 1.00000
  Hg15 Hg 0.16853 0.71955 0.21842 1.00000
  Hg16 Hg 0.10641 0.28122 0.78064 1.00000
  Hg17 Hg 0.33173 0.28064 0.78122 1.00000
  Hg18 Hg 0.39349 0.71842 0.21955 1.00000
  Hg19 Hg 0.83147 0.28045 0.78158 1.00000
  Hg20 Hg 0.89359 0.71878 0.21936 1.00000
  Hg21 Hg 0.37443 0.88091 0.86884 1.00000
  Hg22 Hg 0.12581 0.11924 0.13091 1.00000
  Hg23 Hg 0.87595 0.36909 0.38076 1.00000
  Hg24 Hg 0.62418 0.63116 0.61909 1.00000
  Hg25 Hg 0.62557 0.11909 0.13116 1.00000
  Hg26 Hg 0.87419 0.88076 0.86909 1.00000
  Hg27 Hg 0.12405 0.63091 0.61924 1.00000
  Hg28 Hg 0.37582 0.36884 0.38091 1.00000
获取直接链接