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CoH12PdC4(NO3)4

Alexandria ALEX

Alex-ID: agm005282076 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
CoH12PdC4(NO3)4
Alex-ID
agm005282076
元素数
6
位点数
34
空间群
C2/m (#12)
晶系
monoclinic
体积
362.64
ų
晶胞参数 a
8.8599
Å
晶胞参数 b
8.8599
Å
晶胞参数 c
6.3359
Å
α 角
72.74
°
β 角
72.74
°
γ 角
117.37
°

组成

元素组成（原子分数）
组成信息
化学式
CoH12PdC4(NO3)4
Co
1.00 · 2.9%
H
12.00 · 35.3%
Pd
1.00 · 2.9%
C
4.00 · 11.8%
N
4.00 · 11.8%
O
12.00 · 35.3%

能量与稳定性

凸包上方能量
0.4029
eV/atom
形成能
-0.8501
eV/atom
校正后总能量
-208.3019
eV
原始总能量
-198.0005
eV

电子结构

间接带隙
0.3412
eV
直接带隙
0.4330
eV
费米能级态密度
0.6162
总磁矩
0.9305
μB

其他信息

原型 ID

ABC4D4E12F12_6_spg12

分解产物

CoCO3 H5CNO3 CO2 H2O N2 Pd

计算时间

2023-05-30 10:03:06.937996

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: agm005282076).

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 agm005282076
data_agm005282076
_cell_length_a     8.85988
_cell_length_b     8.85988
_cell_length_c     6.33592
_cell_angle_alpha  72.73826
_cell_angle_beta   72.73826
_cell_angle_gamma  117.36533
_cell_volume       362.64401
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.03210 0.81259 0.26701 1.00000
  H2 H 0.81259 0.03210 0.26701 1.00000
  H3 H 0.96790 0.18741 0.73299 1.00000
  H4 H 0.18741 0.96790 0.73299 1.00000
  H5 H 0.23686 0.92289 0.28299 1.00000
  H6 H 0.92289 0.23686 0.28299 1.00000
  H7 H 0.76314 0.07711 0.71701 1.00000
  H8 H 0.07711 0.76314 0.71701 1.00000
  H9 H 0.21898 0.05083 0.05573 1.00000
  H10 H 0.05083 0.21898 0.05573 1.00000
  H11 H 0.78102 0.94917 0.94427 1.00000
  H12 H 0.94917 0.78102 0.94427 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  C1 C 0.77393 0.42896 0.39827 1.00000
  C2 C 0.42896 0.77393 0.39827 1.00000
  C3 C 0.22607 0.57104 0.60173 1.00000
  C4 C 0.57104 0.22607 0.60173 1.00000
  N1 N 0.13864 0.94176 0.24554 1.00000
  N2 N 0.94176 0.13864 0.24554 1.00000
  N3 N 0.86136 0.05824 0.75446 1.00000
  N4 N 0.05824 0.86136 0.75446 1.00000
  O1 O 0.76469 0.57833 0.33367 1.00000
  O2 O 0.57833 0.76469 0.33367 1.00000
  O3 O 0.23531 0.42167 0.66633 1.00000
  O4 O 0.42167 0.23531 0.66633 1.00000
  O5 O 0.92769 0.44434 0.30901 1.00000
  O6 O 0.44434 0.92769 0.30901 1.00000
  O7 O 0.07231 0.55566 0.69099 1.00000
  O8 O 0.55566 0.07231 0.69099 1.00000
  O9 O 0.55535 0.55535 0.80060 1.00000
  O10 O 0.44465 0.44465 0.19940 1.00000
  O11 O 0.42576 0.57424 0.00000 1.00000
  O12 O 0.57424 0.42576 0.00000 1.00000
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