Na2ZnH20C12(N2O3)6

Alexandria ALEX

Alex-ID: agm006255015 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na2ZnH20C12(N2O3)6

Alex-ID

agm006255015

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

668.21

Å³

晶胞参数 a

7.1843

晶胞参数 b

10.3911

晶胞参数 c

10.6412

α 角

112.64

β 角

109.96

γ 角

94.64

组成

元素组成（原子分数）

组成信息

化学式

Na2ZnH20C12(N2O3)6

2.00 · 3.1%

1.00 · 1.5%

20.00 · 30.8%

12.00 · 18.5%

18.00 · 27.7%

能量与稳定性

凸包上方能量

0.0169

eV/atom

形成能

-1.1295

eV/atom

校正后总能量

-437.4950

原始总能量

-424.8538

电子结构

间接带隙

4.4435

直接带隙

4.5090

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C12D12E18F20_0_spg2

分解产物

H6C(NO)2 NaHCO3 HCNO ZnH3CNO3 NaH4C3N3O4

计算时间

2024-01-29 01:06:25.066041

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: agm006255015).

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 agm006255015
data_agm006255015
_cell_length_a     7.18432
_cell_length_b     10.39110
_cell_length_c     10.64124
_cell_angle_alpha  112.63759
_cell_angle_beta   109.95871
_cell_angle_gamma  94.64152
_cell_volume       668.20583
_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
  Na1 Na 0.70490 0.40308 0.46447 1.00000
  Na2 Na 0.29510 0.59692 0.53553 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.74044 0.70056 0.68332 1.00000
  H2 H 0.25956 0.29944 0.31668 1.00000
  H3 H 0.31390 0.91463 0.73873 1.00000
  H4 H 0.68610 0.08537 0.26127 1.00000
  H5 H 0.71090 0.83875 0.03148 1.00000
  H6 H 0.28910 0.16125 0.96852 1.00000
  H7 H 0.30084 0.39400 0.23927 1.00000
  H8 H 0.69916 0.60600 0.76073 1.00000
  H9 H 0.81243 0.43569 0.11262 1.00000
  H10 H 0.18757 0.56431 0.88738 1.00000
  H11 H 0.40957 0.11791 0.10319 1.00000
  H12 H 0.59043 0.88209 0.89681 1.00000
  H13 H 0.25824 0.62829 0.14070 1.00000
  H14 H 0.74176 0.37171 0.85930 1.00000
  H15 H 0.25908 0.82041 0.81185 1.00000
  H16 H 0.74092 0.17959 0.18815 1.00000
  H17 H 0.26396 0.98552 0.49592 1.00000
  H18 H 0.73604 0.01448 0.50408 1.00000
  H19 H 0.80151 0.78573 0.46272 1.00000
  H20 H 0.19849 0.21427 0.53728 1.00000
  C1 C 0.81540 0.60028 0.30114 1.00000
  C2 C 0.18460 0.39972 0.69886 1.00000
  C3 C 0.18286 0.80027 0.09226 1.00000
  C4 C 0.81714 0.19973 0.90774 1.00000
  C5 C 0.73931 0.60914 0.06417 1.00000
  C6 C 0.26069 0.39086 0.93583 1.00000
  C7 C 0.27081 0.79671 0.33259 1.00000
  C8 C 0.72919 0.20329 0.66741 1.00000
  C9 C 0.81388 0.99405 0.70352 1.00000
  C10 C 0.18612 0.00595 0.29648 1.00000
  C11 C 0.73447 0.80931 0.26444 1.00000
  C12 C 0.26553 0.19069 0.73556 1.00000
  N1 N 0.15095 0.93391 0.15051 1.00000
  N2 N 0.84905 0.06609 0.84949 1.00000
  N3 N 0.24522 0.93496 0.38449 1.00000
  N4 N 0.75478 0.06504 0.61551 1.00000
  N5 N 0.71389 0.74415 0.12179 1.00000
  N6 N 0.28611 0.25585 0.87821 1.00000
  N7 N 0.24201 0.73419 0.18501 1.00000
  N8 N 0.75799 0.26581 0.81499 1.00000
  N9 N 0.79079 0.53965 0.15527 1.00000
  N10 N 0.20921 0.46035 0.84473 1.00000
  N11 N 0.78272 0.73579 0.35160 1.00000
  N12 N 0.21728 0.26421 0.64840 1.00000
  O1 O 0.71254 0.93526 0.32254 1.00000
  O2 O 0.28746 0.06474 0.67746 1.00000
  O3 O 0.28015 0.45519 0.06874 1.00000
  O4 O 0.71985 0.54481 0.93126 1.00000
  O5 O 0.15575 0.73852 0.95804 1.00000
  O6 O 0.84425 0.26148 0.04196 1.00000
  O7 O 0.34126 0.83058 0.75782 1.00000
  O8 O 0.65874 0.16942 0.24218 1.00000
  O9 O 0.83620 0.86856 0.64998 1.00000
  O10 O 0.16380 0.13144 0.35002 1.00000
  O11 O 0.86571 0.53815 0.38210 1.00000
  O12 O 0.13429 0.46185 0.61790 1.00000
  O13 O 0.33872 0.39179 0.33615 1.00000
  O14 O 0.66128 0.60821 0.66385 1.00000
  O15 O 0.27641 0.09590 0.01861 1.00000
  O16 O 0.72359 0.90410 0.98139 1.00000
  O17 O 0.68364 0.26600 0.58758 1.00000
  O18 O 0.31636 0.73400 0.41242 1.00000

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