NdAgH10C20(N3O4)2

Alexandria ALEX

Alex-ID: agm005272585 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

NdAgH10C20(N3O4)2

Alex-ID

agm005272585

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

1,071.24

Å³

晶胞参数 a

11.3643

晶胞参数 b

11.3643

晶胞参数 c

9.3479

α 角

72.10

β 角

72.10

γ 角

94.93

组成

元素组成（原子分数）

组成信息

化学式

NdAgH10C20(N3O4)2

2.00 · 2.2%

20.00 · 21.7%

40.00 · 43.5%

12.00 · 13.0%

16.00 · 17.4%

能量与稳定性

凸包上方能量

0.2153

eV/atom

形成能

-0.6039

eV/atom

校正后总能量

-679.3159

原始总能量

-668.0793

电子结构

间接带隙

3.0144

直接带隙

3.0352

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC6D8E10F20_1_spg15

分解产物

H4CN2O NdHCO4 H9C6N11 HCNO C Ag

计算时间

2023-05-20 02:16:06.080858

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: agm005272585).

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 agm005272585
data_agm005272585
_cell_length_a     11.36426
_cell_length_b     11.36426
_cell_length_c     9.34789
_cell_angle_alpha  72.09720
_cell_angle_beta   72.09720
_cell_angle_gamma  94.93012
_cell_volume       1071.24090
_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
  Nd1 Nd 0.59354 0.40646 0.75000 1.00000
  Nd2 Nd 0.40646 0.59354 0.25000 1.00000
  Ag1 Ag 0.14031 0.85969 0.25000 1.00000
  Ag2 Ag 0.85969 0.14031 0.75000 1.00000
  H1 H 0.92782 0.56326 0.37633 1.00000
  H2 H 0.43674 0.07218 0.12367 1.00000
  H3 H 0.07218 0.43674 0.62367 1.00000
  H4 H 0.56326 0.92782 0.87633 1.00000
  H5 H 0.16227 0.68258 0.87805 1.00000
  H6 H 0.31742 0.83773 0.62195 1.00000
  H7 H 0.83773 0.31742 0.12195 1.00000
  H8 H 0.68258 0.16227 0.37805 1.00000
  H9 H 0.75602 0.64949 0.01558 1.00000
  H10 H 0.35051 0.24398 0.48442 1.00000
  H11 H 0.24398 0.35051 0.98442 1.00000
  H12 H 0.64949 0.75602 0.51558 1.00000
  H13 H 0.13550 0.67256 0.62447 1.00000
  H14 H 0.32744 0.86450 0.87553 1.00000
  H15 H 0.86450 0.32744 0.37553 1.00000
  H16 H 0.67256 0.13550 0.12447 1.00000
  H17 H 0.81990 0.83187 0.78764 1.00000
  H18 H 0.16813 0.18010 0.71236 1.00000
  H19 H 0.18010 0.16813 0.21236 1.00000
  H20 H 0.83187 0.81990 0.28764 1.00000
  C1 C 0.93703 0.59251 0.25007 1.00000
  C2 C 0.40749 0.06297 0.24993 1.00000
  C3 C 0.06297 0.40749 0.74993 1.00000
  C4 C 0.59251 0.93703 0.75007 1.00000
  C5 C 0.05656 0.61946 0.13077 1.00000
  C6 C 0.38054 0.94344 0.36923 1.00000
  C7 C 0.94344 0.38054 0.86923 1.00000
  C8 C 0.61946 0.05656 0.63077 1.00000
  C9 C 0.06835 0.66061 0.96865 1.00000
  C10 C 0.33939 0.93165 0.53135 1.00000
  C11 C 0.93165 0.33939 0.03135 1.00000
  C12 C 0.66061 0.06835 0.46865 1.00000
  C13 C 0.96112 0.67464 0.92751 1.00000
  C14 C 0.32536 0.03888 0.57249 1.00000
  C15 C 0.03888 0.32536 0.07249 1.00000
  C16 C 0.67464 0.96112 0.42751 1.00000
  C17 C 0.84129 0.64272 0.04555 1.00000
  C18 C 0.35728 0.15871 0.45445 1.00000
  C19 C 0.15871 0.35728 0.95445 1.00000
  C20 C 0.64272 0.84129 0.54555 1.00000
  C21 C 0.82914 0.60264 0.20752 1.00000
  C22 C 0.39736 0.17086 0.29248 1.00000
  C23 C 0.17086 0.39736 0.79248 1.00000
  C24 C 0.60264 0.82914 0.70752 1.00000
  C25 C 0.06052 0.72579 0.62756 1.00000
  C26 C 0.27421 0.93948 0.87244 1.00000
  C27 C 0.93948 0.27421 0.37244 1.00000
  C28 C 0.72579 0.06052 0.12756 1.00000
  C29 C 0.89744 0.80722 0.70820 1.00000
  C30 C 0.19278 0.10256 0.79180 1.00000
  C31 C 0.10256 0.19278 0.29180 1.00000
  C32 C 0.80722 0.89744 0.20820 1.00000
  C33 C 0.17509 0.61115 0.17173 1.00000
  C34 C 0.38885 0.82491 0.32827 1.00000
  C35 C 0.82491 0.38885 0.82827 1.00000
  C36 C 0.61115 0.17509 0.67173 1.00000
  C37 C 0.69904 0.57838 0.33335 1.00000
  C38 C 0.42162 0.30096 0.16665 1.00000
  C39 C 0.30096 0.42162 0.66665 1.00000
  C40 C 0.57838 0.69904 0.83335 1.00000
  N1 N 0.97279 0.72980 0.76280 1.00000
  N2 N 0.27020 0.02721 0.73720 1.00000
  N3 N 0.02721 0.27020 0.23720 1.00000
  N4 N 0.72980 0.97279 0.26280 1.00000
  N5 N 0.03828 0.79637 0.50057 1.00000
  N6 N 0.20363 0.96172 0.99943 1.00000
  N7 N 0.96172 0.20363 0.49943 1.00000
  N8 N 0.79637 0.03828 0.00057 1.00000
  N9 N 0.93481 0.84808 0.55078 1.00000
  N10 N 0.15192 0.06519 0.94922 1.00000
  N11 N 0.06519 0.15192 0.44922 1.00000
  N12 N 0.84808 0.93481 0.05078 1.00000
  O1 O 0.16861 0.59525 0.31599 1.00000
  O2 O 0.40475 0.83139 0.18401 1.00000
  O3 O 0.83139 0.40475 0.68401 1.00000
  O4 O 0.59525 0.16861 0.81599 1.00000
  O5 O 0.27876 0.62253 0.06048 1.00000
  O6 O 0.37747 0.72124 0.43952 1.00000
  O7 O 0.72124 0.37747 0.93952 1.00000
  O8 O 0.62253 0.27876 0.56048 1.00000
  O9 O 0.69312 0.55466 0.47743 1.00000
  O10 O 0.44534 0.30688 0.02257 1.00000
  O11 O 0.30688 0.44534 0.52257 1.00000
  O12 O 0.55466 0.69312 0.97743 1.00000
  O13 O 0.60634 0.58867 0.28502 1.00000
  O14 O 0.41133 0.39366 0.21498 1.00000
  O15 O 0.39366 0.41133 0.71498 1.00000
  O16 O 0.58867 0.60634 0.78502 1.00000

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