Li2InB5(H19N3)2

Alexandria ALEX

Alex-ID: agm006304366 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

Li2InB5(H19N3)2

Alex-ID

agm006304366

元素数

位点数

104

空间群

P-3c1 (#165)

晶系

trigonal

体积

865.99

Å³

晶胞参数 a

7.8249

晶胞参数 b

7.8249

晶胞参数 c

16.3316

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Li2InB5(H19N3)2

4.00 · 3.8%

2.00 · 1.9%

10.00 · 9.6%

76.00 · 73.1%

12.00 · 11.5%

能量与稳定性

凸包上方能量

0.0258

eV/atom

形成能

-0.4250

eV/atom

校正后总能量

-465.8206

原始总能量

-465.8206

电子结构

间接带隙

5.1357

直接带隙

5.2029

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C5D6E38_0_spg165

分解产物

H9N BH6N LiBH7N BN In

计算时间

2024-10-08 23:49:04.965648

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: agm006304366).

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 agm006304366
data_agm006304366
_cell_length_a     7.82486
_cell_length_b     7.82486
_cell_length_c     16.33161
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       865.98932
_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 0.33333 0.66667 0.28484 1.00000
  Li2 Li 0.33333 0.66667 0.78484 1.00000
  Li3 Li 0.66667 0.33333 0.71516 1.00000
  Li4 Li 0.66667 0.33333 0.21516 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  B1 B 0.00000 0.38859 0.25000 1.00000
  B2 B 0.61141 0.61141 0.25000 1.00000
  B3 B 0.38859 0.00000 0.25000 1.00000
  B4 B 0.00000 0.61141 0.75000 1.00000
  B5 B 0.38859 0.38859 0.75000 1.00000
  B6 B 0.61141 0.00000 0.75000 1.00000
  B7 B 0.33333 0.66667 0.44759 1.00000
  B8 B 0.33333 0.66667 0.94759 1.00000
  B9 B 0.66667 0.33333 0.55241 1.00000
  B10 B 0.66667 0.33333 0.05241 1.00000
  H1 H 0.71784 0.88395 0.63108 1.00000
  H2 H 0.11605 0.83389 0.63108 1.00000
  H3 H 0.16611 0.28216 0.63108 1.00000
  H4 H 0.71784 0.83389 0.13108 1.00000
  H5 H 0.16611 0.88395 0.13108 1.00000
  H6 H 0.11605 0.28216 0.13108 1.00000
  H7 H 0.28216 0.11605 0.36892 1.00000
  H8 H 0.88395 0.16611 0.36892 1.00000
  H9 H 0.83389 0.71784 0.36892 1.00000
  H10 H 0.28216 0.16611 0.86892 1.00000
  H11 H 0.83389 0.11605 0.86892 1.00000
  H12 H 0.88395 0.71784 0.86892 1.00000
  H13 H 0.59972 0.76262 0.54775 1.00000
  H14 H 0.23738 0.83710 0.54775 1.00000
  H15 H 0.16290 0.40028 0.54775 1.00000
  H16 H 0.59972 0.83710 0.04775 1.00000
  H17 H 0.16290 0.76262 0.04775 1.00000
  H18 H 0.23738 0.40028 0.04775 1.00000
  H19 H 0.40028 0.23738 0.45225 1.00000
  H20 H 0.76262 0.16290 0.45225 1.00000
  H21 H 0.83710 0.59972 0.45225 1.00000
  H22 H 0.40028 0.16290 0.95225 1.00000
  H23 H 0.83710 0.23738 0.95225 1.00000
  H24 H 0.76262 0.59972 0.95225 1.00000
  H25 H 0.72730 0.68658 0.60080 1.00000
  H26 H 0.31342 0.04072 0.60080 1.00000
  H27 H 0.95928 0.27270 0.60080 1.00000
  H28 H 0.72730 0.04072 0.10080 1.00000
  H29 H 0.95928 0.68658 0.10080 1.00000
  H30 H 0.31342 0.27270 0.10080 1.00000
  H31 H 0.27270 0.31342 0.39920 1.00000
  H32 H 0.68658 0.95928 0.39920 1.00000
  H33 H 0.04072 0.72730 0.39920 1.00000
  H34 H 0.27270 0.95928 0.89920 1.00000
  H35 H 0.04072 0.31342 0.89920 1.00000
  H36 H 0.68658 0.72730 0.89920 1.00000
  H37 H 0.89448 0.42665 0.29290 1.00000
  H38 H 0.57335 0.46783 0.29290 1.00000
  H39 H 0.53217 0.10552 0.29290 1.00000
  H40 H 0.89448 0.46783 0.79290 1.00000
  H41 H 0.53217 0.42665 0.79290 1.00000
  H42 H 0.57335 0.10552 0.79290 1.00000
  H43 H 0.10552 0.57335 0.70710 1.00000
  H44 H 0.42665 0.53217 0.70710 1.00000
  H45 H 0.46783 0.89448 0.70710 1.00000
  H46 H 0.10552 0.53217 0.20710 1.00000
  H47 H 0.46783 0.57335 0.20710 1.00000
  H48 H 0.42665 0.89448 0.20710 1.00000
  H49 H 0.10198 0.34753 0.29379 1.00000
  H50 H 0.65247 0.75445 0.29379 1.00000
  H51 H 0.24555 0.89802 0.29379 1.00000
  H52 H 0.10198 0.75445 0.79379 1.00000
  H53 H 0.24555 0.34753 0.79379 1.00000
  H54 H 0.65247 0.89802 0.79379 1.00000
  H55 H 0.89802 0.65247 0.70621 1.00000
  H56 H 0.34753 0.24555 0.70621 1.00000
  H57 H 0.75445 0.10198 0.70621 1.00000
  H58 H 0.89802 0.24555 0.20621 1.00000
  H59 H 0.75445 0.65247 0.20621 1.00000
  H60 H 0.34753 0.10198 0.20621 1.00000
  H61 H 0.33333 0.66667 0.52283 1.00000
  H62 H 0.33333 0.66667 0.02283 1.00000
  H63 H 0.66667 0.33333 0.47717 1.00000
  H64 H 0.66667 0.33333 0.97717 1.00000
  H65 H 0.46811 0.64328 0.42260 1.00000
  H66 H 0.35672 0.82483 0.42260 1.00000
  H67 H 0.17517 0.53189 0.42260 1.00000
  H68 H 0.46811 0.82483 0.92260 1.00000
  H69 H 0.17517 0.64328 0.92260 1.00000
  H70 H 0.35672 0.53189 0.92260 1.00000
  H71 H 0.53189 0.35672 0.57740 1.00000
  H72 H 0.64328 0.17517 0.57740 1.00000
  H73 H 0.82483 0.46811 0.57740 1.00000
  H74 H 0.53189 0.17517 0.07740 1.00000
  H75 H 0.82483 0.35672 0.07740 1.00000
  H76 H 0.64328 0.46811 0.07740 1.00000
  N1 N 0.72869 0.81148 0.58041 1.00000
  N2 N 0.18852 0.91721 0.58041 1.00000
  N3 N 0.08279 0.27131 0.58041 1.00000
  N4 N 0.72869 0.91721 0.08041 1.00000
  N5 N 0.08279 0.81148 0.08041 1.00000
  N6 N 0.18852 0.27131 0.08041 1.00000
  N7 N 0.27131 0.18852 0.41959 1.00000
  N8 N 0.81148 0.08279 0.41959 1.00000
  N9 N 0.91721 0.72869 0.41959 1.00000
  N10 N 0.27131 0.08279 0.91959 1.00000
  N11 N 0.91721 0.18852 0.91959 1.00000
  N12 N 0.81148 0.72869 0.91959 1.00000

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