Na4ZnP3H32C3NO22

Alexandria ALEX

Alex-ID: agm005277708 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na4ZnP3H32C3NO22

Alex-ID

agm005277708

元素数

位点数

132

空间群

P-1 (#2)

晶系

triclinic

体积

1,270.76

Å³

晶胞参数 a

11.2467

晶胞参数 b

11.3666

晶胞参数 c

12.5120

α 角

108.87

β 角

97.15

γ 角

117.39

组成

元素组成（原子分数）

组成信息

化学式

Na4ZnP3H32C3NO22

8.00 · 6.1%

2.00 · 1.5%

6.00 · 4.5%

64.00 · 48.5%

6.00 · 4.5%

2.00 · 1.5%

44.00 · 33.3%

能量与稳定性

凸包上方能量

0.0665

eV/atom

形成能

-1.4651

eV/atom

校正后总能量

-735.7103

原始总能量

-704.8095

电子结构

间接带隙

4.3460

直接带隙

4.3651

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3D3E4F22G32_0_spg2

分解产物

Na2PHO4 PH9(NO2)2 NaZnPO4 H2O H4C C

计算时间

2024-10-05 03:46:15

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: agm005277708).

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 agm005277708
data_agm005277708
_cell_length_a     11.24670
_cell_length_b     11.36660
_cell_length_c     12.51196
_cell_angle_alpha  108.87186
_cell_angle_beta   97.14802
_cell_angle_gamma  117.39159
_cell_volume       1270.75970
_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 0.01675 0.41620 0.80408 1.00000
  Na2 Na 0.98325 0.58380 0.19592 1.00000
  Na3 Na 0.82416 0.45466 0.40732 1.00000
  Na4 Na 0.17584 0.54534 0.59268 1.00000
  Na5 Na 0.75668 0.46502 0.68513 1.00000
  Na6 Na 0.24332 0.53498 0.31487 1.00000
  Na7 Na 0.38020 0.81311 0.97050 1.00000
  Na8 Na 0.61980 0.18689 0.02950 1.00000
  Zn1 Zn 0.92657 0.89742 0.86073 1.00000
  Zn2 Zn 0.07343 0.10258 0.13927 1.00000
  P1 P 0.05301 0.79289 0.68053 1.00000
  P2 P 0.94699 0.20711 0.31947 1.00000
  P3 P 0.13327 0.24259 0.93473 1.00000
  P4 P 0.86673 0.75741 0.06527 1.00000
  P5 P 0.68066 0.85371 0.68447 1.00000
  P6 P 0.31934 0.14629 0.31553 1.00000
  H1 H 0.66922 0.92460 0.94304 1.00000
  H2 H 0.33078 0.07540 0.05696 1.00000
  H3 H 0.69798 0.99603 0.08275 1.00000
  H4 H 0.30202 0.00397 0.91725 1.00000
  H5 H 0.07602 0.70956 0.86212 1.00000
  H6 H 0.92398 0.29044 0.13788 1.00000
  H7 H 0.76210 0.24253 0.57711 1.00000
  H8 H 0.23790 0.75747 0.42289 1.00000
  H9 H 0.63475 0.64149 0.76845 1.00000
  H10 H 0.36525 0.35851 0.23155 1.00000
  H11 H 0.66312 0.57079 0.53974 1.00000
  H12 H 0.33688 0.42921 0.46026 1.00000
  H13 H 0.37156 0.51642 0.97289 1.00000
  H14 H 0.62844 0.48358 0.02711 1.00000
  H15 H 0.56525 0.18158 0.26196 1.00000
  H16 H 0.43475 0.81842 0.73804 1.00000
  H17 H 0.52753 0.14997 0.46445 1.00000
  H18 H 0.47247 0.85003 0.53555 1.00000
  H19 H 0.84956 0.49884 0.92705 1.00000
  H20 H 0.15044 0.50116 0.07295 1.00000
  H21 H 0.64771 0.57899 0.86040 1.00000
  H22 H 0.35229 0.42101 0.13960 1.00000
  H23 H 0.69514 0.16858 0.24298 1.00000
  H24 H 0.30486 0.83142 0.75702 1.00000
  H25 H 0.56378 0.40174 0.47632 1.00000
  H26 H 0.43622 0.59826 0.52368 1.00000
  H27 H 0.89674 0.30996 0.53515 1.00000
  H28 H 0.10326 0.69004 0.46485 1.00000
  H29 H 0.51538 0.63673 0.97270 1.00000
  H30 H 0.48462 0.36327 0.02730 1.00000
  H31 H 0.07545 0.68859 0.97750 1.00000
  H32 H 0.92455 0.31141 0.02250 1.00000
  H33 H 0.24980 0.38426 0.68771 1.00000
  H34 H 0.75020 0.61574 0.31229 1.00000
  H35 H 0.51366 0.13172 0.58259 1.00000
  H36 H 0.48634 0.86828 0.41741 1.00000
  H37 H 0.74379 0.32396 0.84876 1.00000
  H38 H 0.25621 0.67604 0.15124 1.00000
  H39 H 0.64110 0.70386 0.43604 1.00000
  H40 H 0.35890 0.29614 0.56396 1.00000
  H41 H 0.31351 0.02705 0.68976 1.00000
  H42 H 0.68649 0.97295 0.31024 1.00000
  H43 H 0.46982 0.84923 0.21800 1.00000
  H44 H 0.53018 0.15077 0.78200 1.00000
  H45 H 0.29298 0.51601 0.80471 1.00000
  H46 H 0.70702 0.48399 0.19529 1.00000
  H47 H 0.38808 0.92878 0.21791 1.00000
  H48 H 0.61192 0.07122 0.78209 1.00000
  H49 H 0.54848 0.59598 0.30154 1.00000
  H50 H 0.45152 0.40402 0.69846 1.00000
  H51 H 0.36547 0.17462 0.66797 1.00000
  H52 H 0.63453 0.82538 0.33203 1.00000
  H53 H 0.18928 0.10934 0.78293 1.00000
  H54 H 0.81072 0.89066 0.21707 1.00000
  H55 H 0.02975 0.92807 0.56881 1.00000
  H56 H 0.97025 0.07193 0.43119 1.00000
  H57 H 0.86382 0.79120 0.56571 1.00000
  H58 H 0.13618 0.20880 0.43429 1.00000
  H59 H 0.11496 0.19460 0.72651 1.00000
  H60 H 0.88504 0.80540 0.27349 1.00000
  H61 H 0.86595 0.10471 0.75939 1.00000
  H62 H 0.13405 0.89529 0.24061 1.00000
  H63 H 0.83522 0.01343 0.60391 1.00000
  H64 H 0.16478 0.98657 0.39609 1.00000
  C1 C 0.97262 0.87859 0.62341 1.00000
  C2 C 0.02738 0.12141 0.37659 1.00000
  C3 C 0.10393 0.13124 0.77924 1.00000
  C4 C 0.89607 0.86876 0.22076 1.00000
  C5 C 0.84647 0.00358 0.68908 1.00000
  C6 C 0.15353 0.99642 0.31092 1.00000
  N1 N 0.96748 0.98814 0.72359 1.00000
  N2 N 0.03252 0.01186 0.27641 1.00000
  O1 O 0.21069 0.91200 0.75010 1.00000
  O2 O 0.78931 0.08800 0.24990 1.00000
  O3 O 0.02869 0.65959 0.57537 1.00000
  O4 O 0.97131 0.34041 0.42463 1.00000
  O5 O 0.97172 0.74719 0.76751 1.00000
  O6 O 0.02828 0.25281 0.23249 1.00000
  O7 O 0.07135 0.12182 0.98271 1.00000
  O8 O 0.92865 0.87818 0.01729 1.00000
  O9 O 0.29407 0.35013 0.99356 1.00000
  O10 O 0.70593 0.64987 0.00644 1.00000
  O11 O 0.05152 0.32035 0.93932 1.00000
  O12 O 0.94848 0.67965 0.06068 1.00000
  O13 O 0.62948 0.71184 0.57289 1.00000
  O14 O 0.37052 0.28816 0.42711 1.00000
  O15 O 0.57395 0.90189 0.68389 1.00000
  O16 O 0.42605 0.09811 0.31611 1.00000
  O17 O 0.72173 0.83916 0.80167 1.00000
  O18 O 0.27827 0.16084 0.19833 1.00000
  O19 O 0.81802 0.41695 0.84848 1.00000
  O20 O 0.18198 0.58305 0.15152 1.00000
  O21 O 0.66590 0.47995 0.51111 1.00000
  O22 O 0.33410 0.52005 0.48889 1.00000
  O23 O 0.63193 0.96136 0.00400 1.00000
  O24 O 0.36807 0.03864 0.99600 1.00000
  O25 O 0.11895 0.67930 0.91342 1.00000
  O26 O 0.88105 0.32070 0.08658 1.00000
  O27 O 0.65152 0.22694 0.23966 1.00000
  O28 O 0.34848 0.77306 0.76034 1.00000
  O29 O 0.38690 0.83984 0.16742 1.00000
  O30 O 0.61310 0.16016 0.83258 1.00000
  O31 O 0.61678 0.54926 0.77197 1.00000
  O32 O 0.38322 0.45074 0.22803 1.00000
  O33 O 0.64431 0.68688 0.35316 1.00000
  O34 O 0.35569 0.31312 0.64684 1.00000
  O35 O 0.21302 0.44501 0.72855 1.00000
  O36 O 0.78698 0.55499 0.27145 1.00000
  O37 O 0.41446 0.60314 0.95467 1.00000
  O38 O 0.58554 0.39686 0.04533 1.00000
  O39 O 0.58270 0.18555 0.54854 1.00000
  O40 O 0.41730 0.81445 0.45146 1.00000
  O41 O 0.86600 0.31465 0.60679 1.00000
  O42 O 0.13400 0.68535 0.39321 1.00000
  O43 O 0.38793 0.09980 0.67012 1.00000
  O44 O 0.61207 0.90020 0.32988 1.00000

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