Co3Bi3N5

Alexandria ALEX

Alex-ID: agm005252004 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Co3Bi3N5

Alex-ID

agm005252004

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

323.52

Å³

晶胞参数 a

5.5965

晶胞参数 b

7.9641

晶胞参数 c

8.2210

α 角

105.38

β 角

105.49

γ 角

102.63

组成

元素组成（原子分数）

组成信息

化学式

Co3Bi3N5

6.00 · 27.3%

10.00 · 45.5%

能量与稳定性

凸包上方能量

0.4841

eV/atom

形成能

0.3850

eV/atom

校正后总能量

-137.0837

原始总能量

-137.0837

电子结构

间接带隙

0.0000

直接带隙

0.0319

费米能级态密度

14.8695

总磁矩

-0.0002

μB

其他信息

原型 ID

A3B3C5_23_spg2

分解产物

BiN Co CoN

计算时间

2023-05-09 02:49:54.892407

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: agm005252004).

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 agm005252004
data_agm005252004
_cell_length_a     5.59647
_cell_length_b     7.96414
_cell_length_c     8.22103
_cell_angle_alpha  105.37783
_cell_angle_beta   105.49355
_cell_angle_gamma  102.62870
_cell_volume       323.51910
_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
  Co1 Co 0.98342 0.31867 0.01196 1.00000
  Co2 Co 0.01658 0.68133 0.98804 1.00000
  Co3 Co 0.67434 0.97998 0.61677 1.00000
  Co4 Co 0.32566 0.02002 0.38323 1.00000
  Co5 Co 0.12166 0.96667 0.72138 1.00000
  Co6 Co 0.87834 0.03333 0.27862 1.00000
  Bi1 Bi 0.80301 0.51262 0.61821 1.00000
  Bi2 Bi 0.19699 0.48738 0.38179 1.00000
  Bi3 Bi 0.60136 0.84183 0.87355 1.00000
  Bi4 Bi 0.39864 0.15817 0.12645 1.00000
  Bi5 Bi 0.65555 0.64905 0.23701 1.00000
  Bi6 Bi 0.34445 0.35095 0.76299 1.00000
  N1 N 0.96923 0.15505 0.79473 1.00000
  N2 N 0.03077 0.84495 0.20527 1.00000
  N3 N 0.83056 0.78261 0.56711 1.00000
  N4 N 0.16944 0.21739 0.43289 1.00000
  N5 N 0.78292 0.47152 0.01069 1.00000
  N6 N 0.21708 0.52848 0.98931 1.00000
  N7 N 0.36779 0.00865 0.62345 1.00000
  N8 N 0.63221 0.99135 0.37655 1.00000
  N9 N 0.20633 0.86671 0.91331 1.00000
  N10 N 0.79367 0.13329 0.08669 1.00000

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