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LiMg6BO7

Alexandria ALEX

Alex-ID: agm005229368 · 空间群: P4mm (#99)

Alexandria Database API

基础信息

化学式
LiMg6BO7
Alex-ID
agm005229368
元素数
4
位点数
15
空间群
P4mm (#99)
晶系
tetragonal
体积
148.45
ų
晶胞参数 a
4.2771
Å
晶胞参数 b
4.2771
Å
晶胞参数 c
8.1151
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LiMg6BO7
Li
1.00 · 6.7%
Mg
6.00 · 40.0%
B
1.00 · 6.7%
O
7.00 · 46.7%

能量与稳定性

凸包上方能量
0.3960
eV/atom
形成能
-2.4515
eV/atom
校正后总能量
-89.6393
eV
原始总能量
-84.7233
eV

电子结构

间接带隙
1.0867
eV
直接带隙
2.2245
eV
费米能级态密度
-0.0194
总磁矩
0.0001
μB

其他信息

原型 ID

ABC6D7_23_spg99

分解产物

Li3BO3 LiB3 B6O MgO

计算时间

2023-05-06 22:06:29.087584

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: agm005229368).

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 agm005229368
data_agm005229368
_cell_length_a     4.27708
_cell_length_b     4.27708
_cell_length_c     8.11513
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.45350
_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 0.00000 0.00000 0.00355 1.00000
  Mg1 Mg 0.50000 0.50000 0.00397 1.00000
  Mg2 Mg 0.50000 0.50000 0.50342 1.00000
  Mg3 Mg 0.00000 0.50000 0.25858 1.00000
  Mg4 Mg 0.00000 0.50000 0.75088 1.00000
  Mg5 Mg 0.50000 0.00000 0.25858 1.00000
  Mg6 Mg 0.50000 0.00000 0.75088 1.00000
  B1 B 0.00000 0.00000 0.51056 1.00000
  O1 O 0.00000 0.00000 0.68831 1.00000
  O2 O 0.50000 0.50000 0.25464 1.00000
  O3 O 0.50000 0.50000 0.75321 1.00000
  O4 O 0.00000 0.50000 0.00423 1.00000
  O5 O 0.00000 0.50000 0.50249 1.00000
  O6 O 0.50000 0.00000 0.00423 1.00000
  O7 O 0.50000 0.00000 0.50249 1.00000
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