LiPr2C2N4F3

Alexandria ALEX

Alex-ID: agm005245494 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

LiPr2C2N4F3

Alex-ID

agm005245494

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

301.31

Å³

晶胞参数 a

6.7193

晶胞参数 b

6.7193

晶胞参数 c

8.6077

α 角

68.11

β 角

68.11

γ 角

59.10

组成

元素组成（原子分数）

组成信息

化学式

LiPr2C2N4F3

2.00 · 8.3%

4.00 · 16.7%

8.00 · 33.3%

6.00 · 25.0%

能量与稳定性

凸包上方能量

0.0006

eV/atom

形成能

-2.0923

eV/atom

校正后总能量

-182.2172

原始总能量

-182.2172

电子结构

间接带隙

3.7214

直接带隙

3.8428

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D3E4_10_spg15

分解产物

LiPrF4 Pr2(CN2)3 LiF

计算时间

2022-12-12 21:54:05.501038

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: agm005245494).

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 agm005245494
data_agm005245494
_cell_length_a     6.71932
_cell_length_b     6.71932
_cell_length_c     8.60765
_cell_angle_alpha  68.11369
_cell_angle_beta   68.11369
_cell_angle_gamma  59.10226
_cell_volume       301.30881
_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 0.91081 0.08919 0.25000 1.00000
  Li2 Li 0.08919 0.91081 0.75000 1.00000
  Pr1 Pr 0.29121 0.28250 0.33171 1.00000
  Pr2 Pr 0.70879 0.71750 0.66829 1.00000
  Pr3 Pr 0.71750 0.70879 0.16829 1.00000
  Pr4 Pr 0.28250 0.29121 0.83171 1.00000
  C1 C 0.27306 0.77507 0.04734 1.00000
  C2 C 0.77507 0.27306 0.54734 1.00000
  C3 C 0.22493 0.72694 0.45266 1.00000
  C4 C 0.72694 0.22493 0.95266 1.00000
  N1 N 0.43445 0.83915 0.96287 1.00000
  N2 N 0.28760 0.88546 0.36536 1.00000
  N3 N 0.56555 0.16085 0.03713 1.00000
  N4 N 0.11454 0.71240 0.13464 1.00000
  N5 N 0.83915 0.43445 0.46287 1.00000
  N6 N 0.88546 0.28760 0.86536 1.00000
  N7 N 0.16085 0.56555 0.53713 1.00000
  N8 N 0.71240 0.11454 0.63464 1.00000
  F1 F 0.39520 0.60480 0.75000 1.00000
  F2 F 0.68998 0.93495 0.36696 1.00000
  F3 F 0.60480 0.39520 0.25000 1.00000
  F4 F 0.93495 0.68998 0.86696 1.00000
  F5 F 0.31002 0.06505 0.63304 1.00000
  F6 F 0.06505 0.31002 0.13304 1.00000

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