Li4Mg3Ni(BO3)4

Alexandria ALEX

Alex-ID: agm010979210 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li4Mg3Ni(BO3)4

Alex-ID

agm010979210

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

236.21

Å³

晶胞参数 a

5.0920

晶胞参数 b

5.9372

晶胞参数 c

7.9366

α 角

80.20

β 角

88.83

γ 角

87.61

组成

元素组成（原子分数）

组成信息

化学式

Li4Mg3Ni(BO3)4

4.00 · 16.7%

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0071

eV/atom

形成能

-2.6733

eV/atom

校正后总能量

-168.5898

原始总能量

-157.9983

电子结构

间接带隙

3.4215

直接带隙

3.4277

费米能级态密度

0.0000

总磁矩

1.9581

μB

其他信息

原型 ID

AB3C4D4E12_7_spg1

分解产物

Li6Mg5Ni(BO3)6 LiBO2 MgNi9O10

计算时间

2024-04-07 13:42:46

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: agm010979210).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010979210
data_agm010979210
_cell_length_a     5.09202
_cell_length_b     5.93721
_cell_length_c     7.93657
_cell_angle_alpha  80.19641
_cell_angle_beta   88.83098
_cell_angle_gamma  87.60696
_cell_volume       236.20999
_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 0.91646 0.53764 0.15115 1.00000
  Li2 Li 0.41686 0.03380 0.65024 1.00000
  Li3 Li 0.58387 0.96285 0.34813 1.00000
  Li4 Li 0.08390 0.46739 0.85247 1.00000
  Mg1 Mg 0.90446 0.25627 0.49943 1.00000
  Mg2 Mg 0.09477 0.74121 0.50201 1.00000
  Mg3 Mg 0.59264 0.24342 0.00250 1.00000
  Ni1 Ni 0.40969 0.75743 0.99456 1.00000
  B1 B 0.09837 0.08360 0.17110 1.00000
  B2 B 0.39658 0.41222 0.32856 1.00000
  B3 B 0.60017 0.58770 0.67232 1.00000
  B4 B 0.90443 0.91660 0.82758 1.00000
  O1 O 0.97905 0.24663 0.04852 1.00000
  O2 O 0.96738 0.00122 0.32392 1.00000
  O3 O 0.36160 0.01233 0.14746 1.00000
  O4 O 0.52611 0.49322 0.17478 1.00000
  O5 O 0.52042 0.25223 0.45138 1.00000
  O6 O 0.13576 0.48291 0.35384 1.00000
  O7 O 0.86153 0.51506 0.65064 1.00000
  O8 O 0.48076 0.74659 0.54727 1.00000
  O9 O 0.46638 0.50602 0.82491 1.00000
  O10 O 0.64240 0.99202 0.84744 1.00000
  O11 O 0.03743 0.99595 0.67551 1.00000
  O12 O 0.01898 0.75568 0.95427 1.00000

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