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Li3CaHg

Alexandria ALEX

Alex-ID: agm005779347 · 空间群: P2_1/m (#11)

基础信息

化学式
Li3CaHg
Alex-ID
agm005779347
元素数
3
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
241.90
ų
晶胞参数 a
4.3128
Å
晶胞参数 b
7.3294
Å
晶胞参数 c
7.9078
Å
α 角
75.41
°
β 角
89.99
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Li3CaHg
Li
6.00 · 60.0%
Ca
2.00 · 20.0%
Hg
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0426
eV/atom
形成能
-0.1894
eV/atom
校正后总能量
-18.1032
eV
原始总能量
-18.1032
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
5.0691
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_7149_spg11

分解产物

Li4Hg Li4Ca5Hg4 Li

计算时间

2023-07-04 12:42:42.245380

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: agm005779347).

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 agm005779347
data_agm005779347
_cell_length_a     4.31276
_cell_length_b     7.32941
_cell_length_c     7.90776
_cell_angle_alpha  75.40540
_cell_angle_beta   89.99155
_cell_angle_gamma  89.98819
_cell_volume       241.89850
_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 0.88094 0.67231 0.50494 1.00000
  Li2 Li 0.38086 0.00233 0.30146 1.00000
  Li3 Li 0.88089 0.68565 0.87803 1.00000
  Li4 Li 0.88131 0.24222 0.04081 1.00000
  Li5 Li 0.38104 0.43306 0.76432 1.00000
  Li6 Li 0.38064 0.98903 0.92819 1.00000
  Ca1 Ca 0.38116 0.52216 0.22610 1.00000
  Ca2 Ca 0.88109 0.15233 0.58008 1.00000
  Hg1 Hg 0.38108 0.82030 0.65395 1.00000
  Hg2 Hg 0.88095 0.85449 0.15242 1.00000
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