CoH9C4(NO2)3

Alexandria ALEX

Alex-ID: agm005244470 · 空间群: Pnna (#52)

Alexandria Database API

基础信息

化学式

CoH9C4(NO2)3

Alex-ID

agm005244470

元素数

位点数

空间群

Pnna (#52)

晶系

orthorhombic

体积

908.30

Å³

晶胞参数 a

8.5027

晶胞参数 b

11.8804

晶胞参数 c

8.9917

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CoH9C4(NO2)3

4.00 · 4.3%

36.00 · 39.1%

16.00 · 17.4%

12.00 · 13.0%

24.00 · 26.1%

能量与稳定性

凸包上方能量

0.0764

eV/atom

形成能

-0.9846

eV/atom

校正后总能量

-597.7199

原始总能量

-573.3689

电子结构

间接带隙

2.7742

直接带隙

2.7742

费米能级态密度

0.0000

总磁矩

11.7342

μB

其他信息

原型 ID

AB3C4D6E9_2_spg33

分解产物

CoCO3 H6C(NO)2 C

计算时间

2024-10-18 14:34:16

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: agm005244470).

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 agm005244470
data_agm005244470
_cell_length_a     8.50269
_cell_length_b     11.88038
_cell_length_c     8.99173
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       908.30247
_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 0.25144 0.75000 0.25000 1.00000
  Co2 Co 0.24856 0.25000 0.25000 1.00000
  Co3 Co 0.74856 0.25000 0.75000 1.00000
  Co4 Co 0.75144 0.75000 0.75000 1.00000
  H1 H 0.25000 0.50000 0.17907 1.00000
  H2 H 0.25000 0.00000 0.32093 1.00000
  H3 H 0.75000 0.50000 0.82093 1.00000
  H4 H 0.75000 0.00000 0.67907 1.00000
  H5 H 0.59177 0.71610 0.42423 1.00000
  H6 H 0.90823 0.28390 0.42423 1.00000
  H7 H 0.59177 0.78390 0.07577 1.00000
  H8 H 0.90823 0.21610 0.07577 1.00000
  H9 H 0.40823 0.28390 0.57577 1.00000
  H10 H 0.09177 0.71610 0.57577 1.00000
  H11 H 0.40823 0.21610 0.92423 1.00000
  H12 H 0.09177 0.78390 0.92423 1.00000
  H13 H 0.32350 0.58316 0.57119 1.00000
  H14 H 0.17650 0.41684 0.57119 1.00000
  H15 H 0.32350 0.91684 0.92881 1.00000
  H16 H 0.17650 0.08316 0.92881 1.00000
  H17 H 0.67650 0.41684 0.42881 1.00000
  H18 H 0.82350 0.58316 0.42881 1.00000
  H19 H 0.67650 0.08316 0.07119 1.00000
  H20 H 0.82350 0.91684 0.07119 1.00000
  H21 H 0.41623 0.62333 0.74196 1.00000
  H22 H 0.08377 0.37667 0.74196 1.00000
  H23 H 0.41623 0.87667 0.75804 1.00000
  H24 H 0.08377 0.12333 0.75804 1.00000
  H25 H 0.58377 0.37667 0.25804 1.00000
  H26 H 0.91623 0.62333 0.25804 1.00000
  H27 H 0.58377 0.12333 0.24196 1.00000
  H28 H 0.91623 0.87667 0.24196 1.00000
  H29 H 0.30607 0.56332 0.96367 1.00000
  H30 H 0.19393 0.43668 0.96367 1.00000
  H31 H 0.30607 0.93668 0.53633 1.00000
  H32 H 0.19393 0.06332 0.53633 1.00000
  H33 H 0.69393 0.43668 0.03633 1.00000
  H34 H 0.80607 0.56332 0.03633 1.00000
  H35 H 0.69393 0.06332 0.46367 1.00000
  H36 H 0.80607 0.93668 0.46367 1.00000
  C1 C 0.25000 0.50000 0.30131 1.00000
  C2 C 0.25000 0.00000 0.19869 1.00000
  C3 C 0.75000 0.50000 0.69869 1.00000
  C4 C 0.75000 0.00000 0.80131 1.00000
  C5 C 0.51937 0.77902 0.48428 1.00000
  C6 C 0.98063 0.22098 0.48428 1.00000
  C7 C 0.51937 0.72098 0.01572 1.00000
  C8 C 0.98063 0.27902 0.01572 1.00000
  C9 C 0.48063 0.22098 0.51572 1.00000
  C10 C 0.01937 0.77902 0.51572 1.00000
  C11 C 0.48063 0.27902 0.98428 1.00000
  C12 C 0.01937 0.72098 0.98428 1.00000
  C13 C 0.25000 0.50000 0.75830 1.00000
  C14 C 0.25000 0.00000 0.74170 1.00000
  C15 C 0.75000 0.50000 0.24170 1.00000
  C16 C 0.75000 0.00000 0.25830 1.00000
  N1 N 0.33732 0.57518 0.68401 1.00000
  N2 N 0.16268 0.42482 0.68401 1.00000
  N3 N 0.33732 0.92482 0.81599 1.00000
  N4 N 0.16268 0.07518 0.81599 1.00000
  N5 N 0.66268 0.42482 0.31599 1.00000
  N6 N 0.83732 0.57518 0.31599 1.00000
  N7 N 0.66268 0.07518 0.18401 1.00000
  N8 N 0.83732 0.92482 0.18401 1.00000
  N9 N 0.25000 0.50000 0.90662 1.00000
  N10 N 0.25000 0.00000 0.59338 1.00000
  N11 N 0.75000 0.50000 0.09338 1.00000
  N12 N 0.75000 0.00000 0.40662 1.00000
  O1 O 0.25971 0.59439 0.36740 1.00000
  O2 O 0.24029 0.40561 0.36740 1.00000
  O3 O 0.25971 0.90561 0.13260 1.00000
  O4 O 0.24029 0.09439 0.13260 1.00000
  O5 O 0.74029 0.40561 0.63260 1.00000
  O6 O 0.75971 0.59439 0.63260 1.00000
  O7 O 0.74029 0.09439 0.86740 1.00000
  O8 O 0.75971 0.90561 0.86740 1.00000
  O9 O 0.39758 0.81780 0.42030 1.00000
  O10 O 0.10242 0.18220 0.42030 1.00000
  O11 O 0.39758 0.68220 0.07970 1.00000
  O12 O 0.10242 0.31780 0.07970 1.00000
  O13 O 0.60242 0.18220 0.57970 1.00000
  O14 O 0.89758 0.81780 0.57970 1.00000
  O15 O 0.60242 0.31780 0.92030 1.00000
  O16 O 0.89758 0.68220 0.92030 1.00000
  O17 O 0.56194 0.80795 0.61421 1.00000
  O18 O 0.93806 0.19205 0.61421 1.00000
  O19 O 0.56194 0.69205 0.88579 1.00000
  O20 O 0.93806 0.30795 0.88579 1.00000
  O21 O 0.43806 0.19205 0.38579 1.00000
  O22 O 0.06194 0.80795 0.38579 1.00000
  O23 O 0.43806 0.30795 0.11421 1.00000
  O24 O 0.06194 0.69205 0.11421 1.00000

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