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Li8CaMg4

Alexandria ALEX

Alex-ID: agm003671097 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Li8CaMg4
Alex-ID
agm003671097
元素数
3
位点数
13
空间群
I4/mmm (#139)
晶系
tetragonal
体积
300.52
ų
晶胞参数 a
6.0008
Å
晶胞参数 b
7.6865
Å
晶胞参数 c
7.6865
Å
α 角
81.24
°
β 角
67.02
°
γ 角
67.02
°

组成

元素组成（原子分数）
组成信息
化学式
Li8CaMg4
Li
8.00 · 61.5%
Ca
1.00 · 7.7%
Mg
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.0405
eV/atom
形成能
-0.0108
eV/atom
校正后总能量
-23.8319
eV
原始总能量
-23.8319
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
6.9842
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_2_spg139

分解产物

LiCa2Mg3 Li3Mg

计算时间

2022-04-20 22:02:53.127334

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: agm003671097).

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 agm003671097
data_agm003671097
_cell_length_a     6.00081
_cell_length_b     7.68648
_cell_length_c     7.68648
_cell_angle_alpha  81.23561
_cell_angle_beta   67.02385
_cell_angle_gamma  67.02385
_cell_volume       300.51814
_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 1.00000 0.35589 0.64411 1.00000
  Li2 Li 0.00000 0.64411 0.35589 1.00000
  Li3 Li 0.35589 0.64411 0.64411 1.00000
  Li4 Li 0.64411 0.35589 0.35589 1.00000
  Li5 Li 0.50000 0.78618 0.21382 1.00000
  Li6 Li 0.50000 0.21382 0.78618 1.00000
  Li7 Li 0.28618 0.21382 0.21382 1.00000
  Li8 Li 0.71382 0.78618 0.78618 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.50000 0.50000 0.00000 1.00000
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