LiCe5Si4N10O

Alexandria ALEX

Alex-ID: agm010760477 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiCe5Si4N10O

Alex-ID

agm010760477

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

279.90

Å³

晶胞参数 a

5.7063

晶胞参数 b

6.4426

晶胞参数 c

8.2680

α 角

102.19

β 角

107.17

γ 角

95.36

组成

元素组成（原子分数）

组成信息

化学式

LiCe5Si4N10O

1.00 · 4.8%

5.00 · 23.8%

4.00 · 19.0%

10.00 · 47.6%

1.00 · 4.8%

能量与稳定性

凸包上方能量

0.0698

eV/atom

形成能

-1.6102

eV/atom

校正后总能量

-171.5730

原始总能量

-170.8707

电子结构

间接带隙

0.0000

直接带隙

0.0007

费米能级态密度

28.7807

总磁矩

3.0361

μB

其他信息

原型 ID

ABC4D5E10_0_spg1

分解产物

Ce6N5O Ce7O12 Ce3Si6N11 LiSi2N3 CeN

计算时间

2025-01-21 05:32:52

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: agm010760477).

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 agm010760477
data_agm010760477
_cell_length_a     5.70635
_cell_length_b     6.44263
_cell_length_c     8.26798
_cell_angle_alpha  102.19439
_cell_angle_beta   107.16641
_cell_angle_gamma  95.35655
_cell_volume       279.89606
_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 0.45412 0.98778 0.47873 1.00000
  Ce1 Ce 0.91939 0.14491 0.34453 1.00000
  Ce2 Ce 0.08193 0.82414 0.66231 1.00000
  Ce3 Ce 0.28226 0.73090 0.13159 1.00000
  Ce4 Ce 0.71057 0.28659 0.86921 1.00000
  Ce5 Ce 0.49374 0.48387 0.48408 1.00000
  Si1 Si 0.37597 0.20847 0.09559 1.00000
  Si2 Si 0.62306 0.79684 0.90644 1.00000
  Si3 Si 0.17357 0.35870 0.74523 1.00000
  Si4 Si 0.83305 0.64178 0.26052 1.00000
  N1 N 0.45906 0.98768 0.97661 1.00000
  N2 N 0.65936 0.38638 0.19587 1.00000
  N3 N 0.39898 0.58050 0.77554 1.00000
  N4 N 0.16887 0.32121 0.95011 1.00000
  N5 N 0.83492 0.71994 0.06882 1.00000
  N6 N 0.87374 0.38899 0.63424 1.00000
  N7 N 0.14480 0.65415 0.37624 1.00000
  N8 N 0.27530 0.15566 0.62205 1.00000
  N9 N 0.69873 0.81326 0.38659 1.00000
  N10 N 0.28732 0.13255 0.25945 1.00000
  O1 O 0.75127 0.89569 0.77624 1.00000

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