导航

HEAS Data Platform · 材料科学计算数据库

Ca3Hg3Bi

Alexandria ALEX

Alex-ID: agm005994015 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Ca3Hg3Bi
Alex-ID
agm005994015
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
419.70
ų
晶胞参数 a
7.4224
Å
晶胞参数 b
7.4224
Å
晶胞参数 c
7.6212
Å
α 角
90.00
°
β 角
90.00
°
γ 角
88.39
°

组成

元素组成（原子分数）
组成信息
化学式
Ca3Hg3Bi
Ca
6.00 · 42.9%
Hg
6.00 · 42.9%
Bi
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1095
eV/atom
形成能
-0.4690
eV/atom
校正后总能量
-28.5058
eV
原始总能量
-28.5058
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
7.9843
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_294_spg65

分解产物

Ca4Hg3Bi CaHg3 Ca3HgBi2

计算时间

2023-08-04 18:10:30.094833

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: agm005994015).

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 agm005994015
data_agm005994015
_cell_length_a     7.42236
_cell_length_b     7.42236
_cell_length_c     7.62122
_cell_angle_alpha  89.99940
_cell_angle_beta   89.99940
_cell_angle_gamma  88.38741
_cell_volume       419.69760
_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
  Ca1 Ca 1.00000 1.00000 0.74641 1.00000
  Ca2 Ca 0.50000 0.00001 0.25512 1.00000
  Ca3 Ca 0.00001 0.50000 0.25512 1.00000
  Ca4 Ca 0.50000 0.99999 0.74488 1.00000
  Ca5 Ca 0.99999 0.50000 0.74488 1.00000
  Ca6 Ca 0.00000 0.00000 0.25359 1.00000
  Hg1 Hg 0.31956 0.31956 0.50001 1.00000
  Hg2 Hg 0.25993 0.74007 0.50000 1.00000
  Hg3 Hg 0.74007 0.25993 0.50000 1.00000
  Hg4 Hg 0.28318 0.71682 1.00000 1.00000
  Hg5 Hg 0.71682 0.28318 0.00000 1.00000
  Hg6 Hg 0.68044 0.68044 0.49999 1.00000
  Bi1 Bi 0.25559 0.25559 0.99999 1.00000
  Bi2 Bi 0.74441 0.74441 0.00001 1.00000
获取直接链接