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Li2Ce(CrN2)3

Alexandria ALEX

Alex-ID: agm045440429 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Li2Ce(CrN2)3
Alex-ID
agm045440429
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
116.27
ų
晶胞参数 a
5.0664
Å
晶胞参数 b
5.0664
Å
晶胞参数 c
5.4720
Å
α 角
82.08
°
β 角
82.08
°
γ 角
120.50
°

组成

元素组成（原子分数）
组成信息
化学式
Li2Ce(CrN2)3
Li
2.00 · 16.7%
Ce
1.00 · 8.3%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0564
eV/atom
形成能
-0.8734
eV/atom
校正后总能量
-96.8273
eV
原始总能量
-96.8273
eV

电子结构

间接带隙
0.0066
eV
直接带隙
0.1083
eV
费米能级态密度
3.0975
总磁矩
0.1758
μB

其他信息

原型 ID

AB2C3D6_42_spg12

分解产物

CrN2 Ce3CrN6 Li6CrN4 CrN

计算时间

2024-08-08 01:00:32.011646

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: agm045440429).

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 agm045440429
data_agm045440429
_cell_length_a     5.06637
_cell_length_b     5.06637
_cell_length_c     5.47201
_cell_angle_alpha  82.08340
_cell_angle_beta   82.08340
_cell_angle_gamma  120.50006
_cell_volume       116.26579
_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 0.66411 0.33589 0.00000 1.00000
  Li2 Li 0.33589 0.66411 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.81122 0.18878 0.50000 1.00000
  Cr2 Cr 0.18878 0.81122 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  N1 N 0.55619 0.90104 0.28248 1.00000
  N2 N 0.76412 0.76412 0.70499 1.00000
  N3 N 0.44381 0.09896 0.71752 1.00000
  N4 N 0.90104 0.55619 0.28248 1.00000
  N5 N 0.23588 0.23588 0.29501 1.00000
  N6 N 0.09896 0.44381 0.71752 1.00000
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