导航

HEAS Data Platform · 材料科学计算数据库

Li6Ca17Hg9

Alexandria ALEX

Alex-ID: agm005265573 · 空间群: Im-3m (#229)

Alexandria Database API

基础信息

化学式
Li6Ca17Hg9
Alex-ID
agm005265573
元素数
3
位点数
64
空间群
Im-3m (#229)
晶系
cubic
体积
1,915.18
ų
晶胞参数 a
13.5501
Å
晶胞参数 b
13.5501
Å
晶胞参数 c
13.5501
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Li6Ca17Hg9
Li
12.00 · 18.8%
Ca
34.00 · 53.1%
Hg
18.00 · 28.1%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3405
eV/atom
校正后总能量
-119.3225
eV
原始总能量
-119.3225
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
41.8491
总磁矩
0.0000
μB

其他信息

原型 ID

A6B9C17_0_spg229

分解产物

Li6Ca17Hg9

计算时间

2023-01-01 22:41:51.645680

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: agm005265573).

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 agm005265573
data_agm005265573
_cell_length_a     13.55014
_cell_length_b     13.55014
_cell_length_c     13.55014
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1915.18109
_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
  Li1 Li 0.15182 0.15182 0.30364 1.00000
  Li2 Li 0.84818 0.00000 0.15182 1.00000
  Li3 Li 0.00000 0.84818 0.15182 1.00000
  Li4 Li 0.84818 0.15182 0.00000 1.00000
  Li5 Li 0.15182 0.30364 0.15182 1.00000
  Li6 Li 0.00000 0.15182 0.84818 1.00000
  Li7 Li 0.15182 0.84818 0.00000 1.00000
  Li8 Li 0.15182 0.00000 0.84818 1.00000
  Li9 Li 0.30364 0.15182 0.15182 1.00000
  Li10 Li 0.84818 0.84818 0.69636 1.00000
  Li11 Li 0.84818 0.69636 0.84818 1.00000
  Li12 Li 0.69636 0.84818 0.84818 1.00000
  Ca1 Ca 0.00000 0.19026 0.45430 1.00000
  Ca2 Ca 0.80974 0.80974 0.26404 1.00000
  Ca3 Ca 0.19026 0.00000 0.45430 1.00000
  Ca4 Ca 0.00000 0.45430 0.19026 1.00000
  Ca5 Ca 0.19026 0.45430 0.00000 1.00000
  Ca6 Ca 0.80974 0.26404 0.80974 1.00000
  Ca7 Ca 0.26404 0.80974 0.80974 1.00000
  Ca8 Ca 0.45430 0.19026 0.00000 1.00000
  Ca9 Ca 0.45430 0.00000 0.19026 1.00000
  Ca10 Ca 0.73596 0.54570 0.54570 1.00000
  Ca11 Ca 0.54570 0.54570 0.73596 1.00000
  Ca12 Ca 0.54570 0.73596 0.54570 1.00000
  Ca13 Ca 0.00000 0.80974 0.54570 1.00000
  Ca14 Ca 0.19026 0.19026 0.73596 1.00000
  Ca15 Ca 0.80974 0.00000 0.54570 1.00000
  Ca16 Ca 0.00000 0.54570 0.80974 1.00000
  Ca17 Ca 0.80974 0.54570 0.00000 1.00000
  Ca18 Ca 0.19026 0.73596 0.19026 1.00000
  Ca19 Ca 0.73596 0.19026 0.19026 1.00000
  Ca20 Ca 0.54570 0.80974 0.00000 1.00000
  Ca21 Ca 0.54570 0.00000 0.80974 1.00000
  Ca22 Ca 0.26404 0.45430 0.45430 1.00000
  Ca23 Ca 0.45430 0.45430 0.26404 1.00000
  Ca24 Ca 0.45430 0.26404 0.45430 1.00000
  Ca25 Ca 0.75000 0.25000 0.50000 1.00000
  Ca26 Ca 0.75000 0.50000 0.25000 1.00000
  Ca27 Ca 0.50000 0.25000 0.75000 1.00000
  Ca28 Ca 0.25000 0.50000 0.75000 1.00000
  Ca29 Ca 0.25000 0.75000 0.50000 1.00000
  Ca30 Ca 0.50000 0.75000 0.25000 1.00000
  Ca31 Ca 0.50000 0.50000 0.00000 1.00000
  Ca32 Ca 0.50000 0.00000 0.50000 1.00000
  Ca33 Ca 0.00000 0.50000 0.50000 1.00000
  Ca34 Ca 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.29332 0.29332 0.58664 1.00000
  Hg2 Hg 0.70668 0.00000 0.29332 1.00000
  Hg3 Hg 0.00000 0.70668 0.29332 1.00000
  Hg4 Hg 0.70668 0.29332 0.00000 1.00000
  Hg5 Hg 0.29332 0.58664 0.29332 1.00000
  Hg6 Hg 0.00000 0.29332 0.70668 1.00000
  Hg7 Hg 0.29332 0.70668 0.00000 1.00000
  Hg8 Hg 0.29332 0.00000 0.70668 1.00000
  Hg9 Hg 0.58664 0.29332 0.29332 1.00000
  Hg10 Hg 0.70668 0.70668 0.41336 1.00000
  Hg11 Hg 0.70668 0.41336 0.70668 1.00000
  Hg12 Hg 0.41336 0.70668 0.70668 1.00000
  Hg13 Hg 0.75385 0.75385 0.00000 1.00000
  Hg14 Hg 0.24615 0.00000 0.24615 1.00000
  Hg15 Hg 0.00000 0.24615 0.24615 1.00000
  Hg16 Hg 0.24615 0.24615 0.00000 1.00000
  Hg17 Hg 0.75385 0.00000 0.75385 1.00000
  Hg18 Hg 0.00000 0.75385 0.75385 1.00000
获取直接链接