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Ca4IN2

Alexandria ALEX

Alex-ID: agm039909366 · 空间群: R-3m (#166)

基础信息

化学式
Ca4IN2
Alex-ID
agm039909366
元素数
3
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
166.30
ų
晶胞参数 a
13.9380
Å
晶胞参数 b
13.9380
Å
晶胞参数 c
13.9380
Å
α 角
15.40
°
β 角
15.40
°
γ 角
15.40
°

组成

元素组成(原子分数)
组成信息
化学式
Ca4IN2
Ca
4.00 · 57.1%
I
1.00 · 14.3%
N
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0205
eV/atom
形成能
-1.0796
eV/atom
校正后总能量
-33.0204
eV
原始总能量
-33.0204
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0114
eV
费米能级态密度
0.9148
总磁矩
0.4454
μB

其他信息

原型 ID

AB2C4_8_spg166

分解产物

Ca2IN Ca2N

计算时间

2025-05-20 11:20:16

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: agm039909366).

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 agm039909366
data_agm039909366
_cell_length_a     13.93799
_cell_length_b     13.93799
_cell_length_c     13.93799
_cell_angle_alpha  15.39692
_cell_angle_beta   15.39692
_cell_angle_gamma  15.39692
_cell_volume       166.29518
_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
  Ca1 Ca 0.88053 0.88053 0.88053 1.00000
  Ca2 Ca 0.72688 0.72688 0.72688 1.00000
  Ca3 Ca 0.27312 0.27312 0.27312 1.00000
  Ca4 Ca 0.11947 0.11947 0.11947 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  N1 N 0.57693 0.57693 0.57693 1.00000
  N2 N 0.42307 0.42307 0.42307 1.00000
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