CdH9C4(N2O3)3

Alexandria ALEX

Alex-ID: agm005266892 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

CdH9C4(N2O3)3

Alex-ID

agm005266892

元素数

位点数

116

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,131.72

Å³

晶胞参数 a

9.6860

晶胞参数 b

10.8685

晶胞参数 c

11.3706

α 角

109.01

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

CdH9C4(N2O3)3

4.00 · 3.4%

36.00 · 31.0%

16.00 · 13.8%

24.00 · 20.7%

36.00 · 31.0%

能量与稳定性

凸包上方能量

0.2426

eV/atom

形成能

-0.9021

eV/atom

校正后总能量

-741.9094

原始总能量

-716.6270

电子结构

间接带隙

2.9221

直接带隙

2.9252

费米能级态密度

0.0000

总磁矩

0.1184

μB

其他信息

原型 ID

AB4C6D9E9_0_spg14

分解产物

HCNO H5CNO3 CdCO3 N2

计算时间

2024-10-05 20:42:33

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: agm005266892).

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 agm005266892
data_agm005266892
_cell_length_a     9.68599
_cell_length_b     10.86852
_cell_length_c     11.37061
_cell_angle_alpha  109.01087
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1131.72158
_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
  Cd1 Cd 0.65214 0.77879 0.82618 1.00000
  Cd2 Cd 0.15214 0.22121 0.67382 1.00000
  Cd3 Cd 0.34786 0.22121 0.17382 1.00000
  Cd4 Cd 0.84786 0.77879 0.32618 1.00000
  H1 H 0.36932 0.88567 0.49436 1.00000
  H2 H 0.86932 0.11433 0.00564 1.00000
  H3 H 0.63068 0.11433 0.50564 1.00000
  H4 H 0.13068 0.88567 0.99436 1.00000
  H5 H 0.33112 0.09906 0.45790 1.00000
  H6 H 0.83112 0.90094 0.04210 1.00000
  H7 H 0.66888 0.90094 0.54210 1.00000
  H8 H 0.16888 0.09906 0.95790 1.00000
  H9 H 0.19227 0.00531 0.44508 1.00000
  H10 H 0.69227 0.99469 0.05492 1.00000
  H11 H 0.80773 0.99469 0.55492 1.00000
  H12 H 0.30773 0.00531 0.94508 1.00000
  H13 H 0.89390 0.39862 0.47882 1.00000
  H14 H 0.39390 0.60138 0.02118 1.00000
  H15 H 0.10610 0.60138 0.52118 1.00000
  H16 H 0.60610 0.39862 0.97882 1.00000
  H17 H 0.12225 0.30638 0.45338 1.00000
  H18 H 0.62225 0.69362 0.04662 1.00000
  H19 H 0.87775 0.69362 0.54662 1.00000
  H20 H 0.37775 0.30638 0.95338 1.00000
  H21 H 0.00075 0.19548 0.43497 1.00000
  H22 H 0.50075 0.80452 0.06503 1.00000
  H23 H 0.99925 0.80452 0.56503 1.00000
  H24 H 0.49925 0.19548 0.93497 1.00000
  H25 H 0.47969 0.63888 0.56196 1.00000
  H26 H 0.97969 0.36112 0.93804 1.00000
  H27 H 0.52031 0.36112 0.43804 1.00000
  H28 H 0.02031 0.63888 0.06196 1.00000
  H29 H 0.38096 0.53681 0.44299 1.00000
  H30 H 0.88096 0.46319 0.05701 1.00000
  H31 H 0.61904 0.46319 0.55701 1.00000
  H32 H 0.11904 0.53681 0.94299 1.00000
  H33 H 0.54981 0.57027 0.41618 1.00000
  H34 H 0.04981 0.42973 0.08382 1.00000
  H35 H 0.45019 0.42973 0.58382 1.00000
  H36 H 0.95019 0.57027 0.91618 1.00000
  C1 C 0.45584 0.91469 0.71829 1.00000
  C2 C 0.95584 0.08531 0.78171 1.00000
  C3 C 0.54416 0.08531 0.28171 1.00000
  C4 C 0.04416 0.91469 0.21829 1.00000
  C5 C 0.36257 0.00964 0.67815 1.00000
  C6 C 0.86257 0.99036 0.82185 1.00000
  C7 C 0.63743 0.99036 0.32185 1.00000
  C8 C 0.13743 0.00964 0.17815 1.00000
  C9 C 0.83174 0.54383 0.70709 1.00000
  C10 C 0.33174 0.45617 0.79291 1.00000
  C11 C 0.16826 0.45617 0.29291 1.00000
  C12 C 0.66826 0.54383 0.20709 1.00000
  C13 C 0.92800 0.42423 0.66721 1.00000
  C14 C 0.42800 0.57577 0.83279 1.00000
  C15 C 0.07200 0.57577 0.33279 1.00000
  C16 C 0.57200 0.42423 0.16721 1.00000
  N1 N 0.47962 0.55598 0.48321 1.00000
  N2 N 0.97962 0.44402 0.01679 1.00000
  N3 N 0.52038 0.44402 0.51679 1.00000
  N4 N 0.02038 0.55598 0.98321 1.00000
  N5 N 0.34263 0.97679 0.55539 1.00000
  N6 N 0.84263 0.02321 0.94461 1.00000
  N7 N 0.65737 0.02321 0.44461 1.00000
  N8 N 0.15737 0.97679 0.05539 1.00000
  N9 N 0.26539 0.05905 0.50702 1.00000
  N10 N 0.76539 0.94095 0.99298 1.00000
  N11 N 0.73461 0.94095 0.49298 1.00000
  N12 N 0.23461 0.05905 0.00702 1.00000
  N13 N 0.94947 0.37286 0.54519 1.00000
  N14 N 0.44947 0.62714 0.95481 1.00000
  N15 N 0.05053 0.62714 0.45481 1.00000
  N16 N 0.55053 0.37286 0.04519 1.00000
  N17 N 0.04763 0.27310 0.50009 1.00000
  N18 N 0.54763 0.72690 0.99991 1.00000
  N19 N 0.95237 0.72690 0.49991 1.00000
  N20 N 0.45237 0.27310 0.00009 1.00000
  N21 N 0.14562 0.72652 0.76332 1.00000
  N22 N 0.64562 0.27348 0.73668 1.00000
  N23 N 0.85438 0.27348 0.23668 1.00000
  N24 N 0.35438 0.72652 0.26332 1.00000
  O1 O 0.51711 0.82542 0.63365 1.00000
  O2 O 0.01711 0.17458 0.86635 1.00000
  O3 O 0.48289 0.17458 0.36635 1.00000
  O4 O 0.98289 0.82542 0.13365 1.00000
  O5 O 0.46802 0.93575 0.83409 1.00000
  O6 O 0.96802 0.06425 0.66591 1.00000
  O7 O 0.53198 0.06425 0.16591 1.00000
  O8 O 0.03198 0.93575 0.33409 1.00000
  O9 O 0.31514 0.11036 0.75716 1.00000
  O10 O 0.81514 0.88964 0.74284 1.00000
  O11 O 0.68486 0.88964 0.24284 1.00000
  O12 O 0.18486 0.11036 0.25716 1.00000
  O13 O 0.83592 0.61285 0.82094 1.00000
  O14 O 0.33592 0.38715 0.67906 1.00000
  O15 O 0.16408 0.38715 0.17906 1.00000
  O16 O 0.66408 0.61285 0.32094 1.00000
  O17 O 0.75964 0.56832 0.62441 1.00000
  O18 O 0.25964 0.43168 0.87559 1.00000
  O19 O 0.24036 0.43168 0.37559 1.00000
  O20 O 0.74036 0.56832 0.12441 1.00000
  O21 O 0.98472 0.38527 0.74771 1.00000
  O22 O 0.48472 0.61473 0.75229 1.00000
  O23 O 0.01528 0.61473 0.25229 1.00000
  O24 O 0.51528 0.38527 0.24771 1.00000
  O25 O 0.14763 0.61527 0.67948 1.00000
  O26 O 0.64763 0.38473 0.82052 1.00000
  O27 O 0.85237 0.38473 0.32052 1.00000
  O28 O 0.35237 0.61527 0.17948 1.00000
  O29 O 0.13993 0.82946 0.73551 1.00000
  O30 O 0.63993 0.17054 0.76449 1.00000
  O31 O 0.86007 0.17054 0.26449 1.00000
  O32 O 0.36007 0.82946 0.23551 1.00000
  O33 O 0.14993 0.73126 0.87686 1.00000
  O34 O 0.64993 0.26874 0.62314 1.00000
  O35 O 0.85007 0.26874 0.12314 1.00000
  O36 O 0.35007 0.73126 0.37686 1.00000

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