H6PdC2(SO3)2

Alexandria ALEX

Alex-ID: agm005290628 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

H6PdC2(SO3)2

Alex-ID

agm005290628

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

422.67

Å³

晶胞参数 a

4.9443

晶胞参数 b

11.2428

晶胞参数 c

8.2190

α 角

90.00

β 角

112.31

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

H6PdC2(SO3)2

12.00 · 35.3%

2.00 · 5.9%

4.00 · 11.8%

12.00 · 35.3%

能量与稳定性

凸包上方能量

0.3061

eV/atom

形成能

-1.0192

eV/atom

校正后总能量

-196.8190

原始总能量

-185.7376

电子结构

间接带隙

1.5770

直接带隙

1.5836

费米能级态密度

-0.0002

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D6E6_16_spg14

分解产物

CO2 H2O PdS2 C

计算时间

2024-10-05 04:43:24

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: agm005290628).

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 agm005290628
data_agm005290628
_cell_length_a     4.94431
_cell_length_b     11.24283
_cell_length_c     8.21900
_cell_angle_alpha  90.00000
_cell_angle_beta   112.31366
_cell_angle_gamma  90.00000
_cell_volume       422.66599
_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 0.49095 0.15291 0.54807 1.00000
  H2 H 0.49095 0.34709 0.04807 1.00000
  H3 H 0.50905 0.84709 0.45193 1.00000
  H4 H 0.50905 0.65291 0.95193 1.00000
  H5 H 0.33630 0.25786 0.65478 1.00000
  H6 H 0.33630 0.24214 0.15478 1.00000
  H7 H 0.66370 0.74214 0.34522 1.00000
  H8 H 0.66370 0.75786 0.84522 1.00000
  H9 H 0.09980 0.15655 0.48963 1.00000
  H10 H 0.09980 0.34345 0.98963 1.00000
  H11 H 0.90020 0.84345 0.51037 1.00000
  H12 H 0.90020 0.65655 0.01037 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  C1 C 0.31454 0.16936 0.59535 1.00000
  C2 C 0.31454 0.33064 0.09535 1.00000
  C3 C 0.68546 0.83064 0.40465 1.00000
  C4 C 0.68546 0.66936 0.90465 1.00000
  S1 S 0.35288 0.06140 0.75893 1.00000
  S2 S 0.35288 0.43860 0.25893 1.00000
  S3 S 0.64712 0.93860 0.24107 1.00000
  S4 S 0.64712 0.56140 0.74107 1.00000
  O1 O 0.62281 0.09628 0.91633 1.00000
  O2 O 0.62281 0.40372 0.41633 1.00000
  O3 O 0.37719 0.90372 0.08367 1.00000
  O4 O 0.37719 0.59628 0.58367 1.00000
  O5 O 0.09141 0.08606 0.80631 1.00000
  O6 O 0.09141 0.41394 0.30631 1.00000
  O7 O 0.90859 0.91394 0.19369 1.00000
  O8 O 0.90859 0.58606 0.69369 1.00000
  O9 O 0.36533 0.94311 0.69265 1.00000
  O10 O 0.36533 0.55689 0.19265 1.00000
  O11 O 0.63467 0.05689 0.30735 1.00000
  O12 O 0.63467 0.44311 0.80735 1.00000

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