H12PbC4S4(NO4)2

Alexandria ALEX

Alex-ID: agm005264840 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

H12PbC4S4(NO4)2

Alex-ID

agm005264840

元素数

位点数

124

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,487.58

Å³

晶胞参数 a

9.1606

晶胞参数 b

7.8916

晶胞参数 c

21.5381

α 角

72.82

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

H12PbC4S4(NO4)2

48.00 · 38.7%

4.00 · 3.2%

16.00 · 12.9%

8.00 · 6.5%

32.00 · 25.8%

能量与稳定性

凸包上方能量

0.2586

eV/atom

形成能

-0.8722

eV/atom

校正后总能量

-714.4026

原始总能量

-681.3140

电子结构

间接带隙

4.7241

直接带隙

4.7241

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D4E8F12_0_spg14

分解产物

H5CNO3 H2O CO2 CS14 PbS C

计算时间

2023-05-30 16:27:56.475244

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: agm005264840).

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 agm005264840
data_agm005264840
_cell_length_a     9.16062
_cell_length_b     7.89162
_cell_length_c     21.53807
_cell_angle_alpha  72.82188
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1487.57516
_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
  H1 H 0.03615 0.46973 0.73604 1.00000
  H2 H 0.23704 0.54042 0.90085 1.00000
  H3 H 0.28117 0.31665 0.90050 1.00000
  H4 H 0.53615 0.53027 0.76396 1.00000
  H5 H 0.34674 0.05938 0.17816 1.00000
  H6 H 0.40636 0.43971 0.93570 1.00000
  H7 H 0.06351 0.05234 0.21578 1.00000
  H8 H 0.46989 0.85271 0.83130 1.00000
  H9 H 0.43649 0.05234 0.71578 1.00000
  H10 H 0.96989 0.14729 0.66870 1.00000
  H11 H 0.62577 0.60362 0.23335 1.00000
  H12 H 0.54548 0.80583 0.36662 1.00000
  H13 H 0.78117 0.68335 0.59950 1.00000
  H14 H 0.04548 0.19417 0.13338 1.00000
  H15 H 0.12293 0.29292 0.63901 1.00000
  H16 H 0.62293 0.70708 0.86099 1.00000
  H17 H 0.93649 0.94766 0.78422 1.00000
  H18 H 0.89449 0.16867 0.19013 1.00000
  H19 H 0.21883 0.31665 0.40050 1.00000
  H20 H 0.45452 0.19417 0.63338 1.00000
  H21 H 0.87707 0.70708 0.36099 1.00000
  H22 H 0.12577 0.39638 0.26665 1.00000
  H23 H 0.15326 0.05938 0.67816 1.00000
  H24 H 0.26296 0.54042 0.40085 1.00000
  H25 H 0.56351 0.94766 0.28422 1.00000
  H26 H 0.49764 0.43808 0.69866 1.00000
  H27 H 0.95452 0.80583 0.86662 1.00000
  H28 H 0.37423 0.39638 0.76665 1.00000
  H29 H 0.37707 0.29292 0.13901 1.00000
  H30 H 0.76296 0.45958 0.09915 1.00000
  H31 H 0.96385 0.53027 0.26396 1.00000
  H32 H 0.53011 0.14729 0.16870 1.00000
  H33 H 0.65326 0.94062 0.82184 1.00000
  H34 H 0.84674 0.94062 0.32184 1.00000
  H35 H 0.09364 0.43971 0.43570 1.00000
  H36 H 0.46385 0.46973 0.23604 1.00000
  H37 H 0.87423 0.60362 0.73335 1.00000
  H38 H 0.03011 0.85271 0.33130 1.00000
  H39 H 0.50236 0.56192 0.30134 1.00000
  H40 H 0.60551 0.16867 0.69013 1.00000
  H41 H 0.90636 0.56029 0.56430 1.00000
  H42 H 0.00236 0.43808 0.19866 1.00000
  H43 H 0.73704 0.45958 0.59915 1.00000
  H44 H 0.59364 0.56029 0.06430 1.00000
  H45 H 0.39449 0.83133 0.30987 1.00000
  H46 H 0.99764 0.56192 0.80134 1.00000
  H47 H 0.71883 0.68335 0.09950 1.00000
  H48 H 0.10551 0.83133 0.80987 1.00000
  Pb1 Pb 0.21740 0.80937 0.03644 1.00000
  Pb2 Pb 0.71740 0.19063 0.46356 1.00000
  Pb3 Pb 0.28260 0.80937 0.53644 1.00000
  Pb4 Pb 0.78260 0.19063 0.96356 1.00000
  C1 C 0.29169 0.41591 0.92661 1.00000
  C2 C 0.01148 0.89563 0.82508 1.00000
  C3 C 0.95025 0.50804 0.76454 1.00000
  C4 C 0.57956 0.84147 0.85257 1.00000
  C5 C 0.07956 0.15853 0.64743 1.00000
  C6 C 0.45025 0.49196 0.73546 1.00000
  C7 C 0.98852 0.10437 0.17492 1.00000
  C8 C 0.92044 0.84147 0.35257 1.00000
  C9 C 0.70831 0.58409 0.07339 1.00000
  C10 C 0.42044 0.15853 0.14743 1.00000
  C11 C 0.20831 0.41591 0.42661 1.00000
  C12 C 0.04975 0.49196 0.23546 1.00000
  C13 C 0.79169 0.58409 0.57339 1.00000
  C14 C 0.48852 0.89563 0.32508 1.00000
  C15 C 0.54975 0.50804 0.26454 1.00000
  C16 C 0.51148 0.10437 0.67492 1.00000
  S1 S 0.84566 0.31852 0.80498 1.00000
  S2 S 0.41885 0.07700 0.34914 1.00000
  S3 S 0.20455 0.33185 0.00317 1.00000
  S4 S 0.34566 0.68148 0.69502 1.00000
  S5 S 0.93670 0.88401 0.42870 1.00000
  S6 S 0.79545 0.66815 0.99683 1.00000
  S7 S 0.06330 0.11599 0.57130 1.00000
  S8 S 0.56330 0.88401 0.92870 1.00000
  S9 S 0.08115 0.07700 0.84914 1.00000
  S10 S 0.15434 0.68148 0.19502 1.00000
  S11 S 0.43670 0.11599 0.07130 1.00000
  S12 S 0.29545 0.33185 0.50317 1.00000
  S13 S 0.70455 0.66815 0.49683 1.00000
  S14 S 0.91885 0.92300 0.15086 1.00000
  S15 S 0.58115 0.92300 0.65086 1.00000
  S16 S 0.65434 0.31852 0.30498 1.00000
  N1 N 0.55668 0.18970 0.36260 1.00000
  N2 N 0.22391 0.14016 0.53829 1.00000
  N3 N 0.05668 0.81030 0.13740 1.00000
  N4 N 0.72391 0.85984 0.96171 1.00000
  N5 N 0.44332 0.81030 0.63740 1.00000
  N6 N 0.94332 0.18970 0.86260 1.00000
  N7 N 0.77609 0.85984 0.46171 1.00000
  N8 N 0.27609 0.14016 0.03829 1.00000
  O1 O 0.45463 0.75903 0.96629 1.00000
  O2 O 0.04537 0.75903 0.46629 1.00000
  O3 O 0.26894 0.62172 0.15823 1.00000
  O4 O 0.05212 0.29760 0.99211 1.00000
  O5 O 0.26801 0.45601 0.54077 1.00000
  O6 O 0.82733 0.81793 0.20345 1.00000
  O7 O 0.54537 0.24097 0.03371 1.00000
  O8 O 0.46679 0.92710 0.08302 1.00000
  O9 O 0.73106 0.37828 0.84177 1.00000
  O10 O 0.76894 0.37828 0.34177 1.00000
  O11 O 0.20316 0.76379 0.24368 1.00000
  O12 O 0.73199 0.54399 0.45923 1.00000
  O13 O 0.15191 0.00328 0.91220 1.00000
  O14 O 0.32733 0.18207 0.29655 1.00000
  O15 O 0.94788 0.70240 0.00789 1.00000
  O16 O 0.76801 0.54399 0.95923 1.00000
  O17 O 0.79684 0.23621 0.75632 1.00000
  O18 O 0.17267 0.18207 0.79655 1.00000
  O19 O 0.96679 0.07290 0.41698 1.00000
  O20 O 0.03321 0.92710 0.58302 1.00000
  O21 O 0.55212 0.70240 0.50789 1.00000
  O22 O 0.44788 0.29760 0.49211 1.00000
  O23 O 0.65191 0.99672 0.58780 1.00000
  O24 O 0.23106 0.62172 0.65823 1.00000
  O25 O 0.23199 0.45601 0.04077 1.00000
  O26 O 0.34809 0.00328 0.41220 1.00000
  O27 O 0.70316 0.23621 0.25632 1.00000
  O28 O 0.95463 0.24097 0.53371 1.00000
  O29 O 0.29684 0.76379 0.74368 1.00000
  O30 O 0.53321 0.07290 0.91698 1.00000
  O31 O 0.84809 0.99672 0.08780 1.00000
  O32 O 0.67267 0.81793 0.70345 1.00000

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