Li2Ca(CrN2)3

Alexandria ALEX

Alex-ID: agm040552103 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Li2Ca(CrN2)3

Alex-ID

agm040552103

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

114.06

Å³

晶胞参数 a

5.0213

晶胞参数 b

5.0213

晶胞参数 c

5.4822

α 角

82.25

β 角

82.25

γ 角

120.93

组成

元素组成（原子分数）

组成信息

化学式

Li2Ca(CrN2)3

2.00 · 16.7%

1.00 · 8.3%

3.00 · 25.0%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.1436

eV/atom

形成能

-0.6884

eV/atom

校正后总能量

-90.6753

原始总能量

-90.6753

电子结构

间接带隙

0.0000

直接带隙

0.0138

费米能级态密度

3.8471

总磁矩

1.2641

μB

其他信息

原型 ID

AB2C3D6_42_spg12

分解产物

Li6CrN4 CrN2 Ca2CrN3 CrN

计算时间

2024-08-08 01:03:35.911809

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: agm040552103).

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

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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 agm040552103
data_agm040552103
_cell_length_a     5.02132
_cell_length_b     5.02132
_cell_length_c     5.48222
_cell_angle_alpha  82.25498
_cell_angle_beta   82.25498
_cell_angle_gamma  120.92753
_cell_volume       114.05671
_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 0.66722 0.33278 0.50000 1.00000
  Li2 Li 0.33278 0.66722 0.50000 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.80879 0.19121 0.00000 1.00000
  Cr2 Cr 0.19121 0.80879 0.00000 1.00000
  Cr3 Cr 0.50000 0.50000 0.00000 1.00000
  N1 N 0.55932 0.90792 0.78350 1.00000
  N2 N 0.75360 0.75360 0.19437 1.00000
  N3 N 0.44068 0.09208 0.21650 1.00000
  N4 N 0.90792 0.55932 0.78350 1.00000
  N5 N 0.24640 0.24640 0.80563 1.00000
  N6 N 0.09208 0.44068 0.21650 1.00000

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