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Li(CaMg)3

Alexandria ALEX

Alex-ID: agm005992467 · 空间群: C2/m (#12)

基础信息

化学式
Li(CaMg)3
Alex-ID
agm005992467
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
429.43
ų
晶胞参数 a
7.4933
Å
晶胞参数 b
7.4933
Å
晶胞参数 c
7.7308
Å
α 角
90.42
°
β 角
90.42
°
γ 角
81.63
°

组成

元素组成(原子分数)
组成信息
化学式
Li(CaMg)3
Li
2.00 · 14.3%
Ca
6.00 · 42.9%
Mg
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0882
eV/atom
形成能
0.0023
eV/atom
校正后总能量
-25.3753
eV
原始总能量
-25.3753
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
10.5138
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_373_spg65

分解产物

LiCa2Mg3 Ca

计算时间

2023-08-06 06:08:24.111104

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: agm005992467).

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 agm005992467
data_agm005992467
_cell_length_a     7.49327
_cell_length_b     7.49327
_cell_length_c     7.73075
_cell_angle_alpha  90.41967
_cell_angle_beta   90.41966
_cell_angle_gamma  81.62658
_cell_volume       429.42773
_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 0.22517 0.22517 0.96196 1.00000
  Li2 Li 0.77483 0.77483 0.03804 1.00000
  Ca1 Ca 0.22341 0.22341 0.53721 1.00000
  Ca2 Ca 0.28536 0.71464 0.50000 1.00000
  Ca3 Ca 0.71464 0.28536 0.50000 1.00000
  Ca4 Ca 0.31074 0.68926 1.00000 1.00000
  Ca5 Ca 0.68926 0.31074 0.00000 1.00000
  Ca6 Ca 0.77659 0.77659 0.46279 1.00000
  Mg1 Mg 0.97931 0.97931 0.78674 1.00000
  Mg2 Mg 0.46748 0.02274 0.21649 1.00000
  Mg3 Mg 0.02274 0.46748 0.21649 1.00000
  Mg4 Mg 0.53252 0.97726 0.78351 1.00000
  Mg5 Mg 0.97726 0.53252 0.78351 1.00000
  Mg6 Mg 0.02069 0.02069 0.21326 1.00000
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